tert-butyl 4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-pent-4-ynoylpyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylic acid;1-[2-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]pent-4-yn-1-one;5-cyclopropyl-1H-pyrazol-3-amine;methyl 2-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylate;methyl 2,6-dichloropyrimidine-4-carboxylate;prop-2-yn-1-amine

C86H103Cl5N30O12 — CID 164962703

IUPACtert-butyl 4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-pent-4-ynoylpyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylic acid;1-[2-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]pent-4-yn-1-one;5-cyclopropyl-1H-pyrazol-3-amine;methyl 2-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylate;methyl 2,6-dichloropyrimidine-4-carboxylate;prop-2-yn-1-amine
SMILESC#CCCC(=O)c1cc(Nc2cc(C3CC3)[nH]n2)nc(Cl)n1.C#CCCC(=O)c1cc(Nc2cc(C3CC3)[nH]n2)nc(N2CCN(C(=O)OC(C)(C)C)CC2)n1.C#CCN.CC(C)(C)OC(=O)N1CCNCC1.COC(=O)c1cc(Cl)nc(Cl)n1.COC(=O)c1cc(Nc2cc(C3CC3)[nH]n2)nc(Cl)n1.Nc1cc(C2CC2)[nH]n1.O=C(O)c1cc(Nc2cc(C3CC3)[nH]n2)nc(Cl)n1
InChIInChI=1S/C24H31N7O3.C15H14ClN5O.C12H12ClN5O2.C11H10ClN5O2.C9H18N2O2.C6H4Cl2N2O2.C6H9N3.C3H5N/c1-5-6-7-19(32)18-15-20(26-21-14-17(28-29-21)16-8-9-16)27-22(25-18)30-10-12-31(13-11-30)23(33)34-24(2,3)4;1-2-3-4-12(22)11-8-13(19-15(16)17-11)18-14-7-10(20-21-14)9-5-6-9;1-20-11(19)8-5-9(16-12(13)14-8)15-10-4-7(17-18-10)6-2-3-6;12-11-13-7(10(18)19)4-8(15-11)14-9-3-6(16-17-9)5-1-2-5;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-12-5(11)3-2-4(7)10-6(8)9-3;7-6-3-5(8-9-6)4-1-2-4;1-2-3-4/h1,14-16H,6-13H2,2-4H3,(H2,25,26,27,28,29);1,7-9H,3-6H2,(H2,17,18,19,20,21);4-6H,2-3H2,1H3,(H2,14,15,16,17,18);3-5H,1-2H2,(H,18,19)(H2,13,14,15,16,17);10H,4-7H2,1-3H3;2H,1H3;3-4H,1-2H2,(H3,7,8,9);1H,3-4H2
InChIKeyCBDWPLDZBYUYAM-UHFFFAOYSA-N
MW1926.23 g/mol
LogP13.82
Rot. Bonds23

About tert-butyl 4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-pent-4-ynoylpyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylic acid;1-[2-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]pent-4-yn-1-one;5-cyclopropyl-1H-pyrazol-3-amine;methyl 2-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylate;methyl 2,6-dichloropyrimidine-4-carboxylate;prop-2-yn-1-amine

tert-butyl 4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-pent-4-ynoylpyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylic acid;1-[2-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]pent-4-yn-1-one;5-cyclopropyl-1H-pyrazol-3-amine;methyl 2-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylate;methyl 2,6-dichloropyrimidine-4-carboxylate;prop-2-yn-1-amine (PubChem CID 164962703) has the molecular formula C86H103Cl5N30O12 and a molecular weight of 1926.23 g/mol. Its IUPAC name is tert-butyl 4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-pent-4-ynoylpyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylic acid;1-[2-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]pent-4-yn-1-one;5-cyclopropyl-1H-pyrazol-3-amine;methyl 2-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylate;methyl 2,6-dichloropyrimidine-4-carboxylate;prop-2-yn-1-amine.

Molecular Properties

Compound Nametert-butyl 4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-pent-4-ynoylpyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylic acid;1-[2-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]pent-4-yn-1-one;5-cyclopropyl-1H-pyrazol-3-amine;methyl 2-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylate;methyl 2,6-dichloropyrimidine-4-carboxylate;prop-2-yn-1-amine
PubChem CID164962703
Molecular FormulaC86H103Cl5N30O12
Molecular Weight1926.23 g/mol
Exact Mass1922.68
IUPAC Nametert-butyl 4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-pent-4-ynoylpyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylic acid;1-[2-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]pent-4-yn-1-one;5-cyclopropyl-1H-pyrazol-3-amine;methyl 2-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylate;methyl 2,6-dichloropyrimidine-4-carboxylate;prop-2-yn-1-amine
SMILESC#CCCC(=O)c1cc(Nc2cc(C3CC3)[nH]n2)nc(Cl)n1.C#CCCC(=O)c1cc(Nc2cc(C3CC3)[nH]n2)nc(N2CCN(C(=O)OC(C)(C)C)CC2)n1.C#CCN.CC(C)(C)OC(=O)N1CCNCC1.COC(=O)c1cc(Cl)nc(Cl)n1.COC(=O)c1cc(Nc2cc(C3CC3)[nH]n2)nc(Cl)n1.Nc1cc(C2CC2)[nH]n1.O=C(O)c1cc(Nc2cc(C3CC3)[nH]n2)nc(Cl)n1
InChIInChI=1S/C24H31N7O3.C15H14ClN5O.C12H12ClN5O2.C11H10ClN5O2.C9H18N2O2.C6H4Cl2N2O2.C6H9N3.C3H5N/c1-5-6-7-19(32)18-15-20(26-21-14-17(28-29-21)16-8-9-16)27-22(25-18)30-10-12-31(13-11-30)23(33)34-24(2,3)4;1-2-3-4-12(22)11-8-13(19-15(16)17-11)18-14-7-10(20-21-14)9-5-6-9;1-20-11(19)8-5-9(16-12(13)14-8)15-10-4-7(17-18-10)6-2-3-6;12-11-13-7(10(18)19)4-8(15-11)14-9-3-6(16-17-9)5-1-2-5;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-12-5(11)3-2-4(7)10-6(8)9-3;7-6-3-5(8-9-6)4-1-2-4;1-2-3-4/h1,14-16H,6-13H2,2-4H3,(H2,25,26,27,28,29);1,7-9H,3-6H2,(H2,17,18,19,20,21);4-6H,2-3H2,1H3,(H2,14,15,16,17,18);3-5H,1-2H2,(H,18,19)(H2,13,14,15,16,17);10H,4-7H2,1-3H3;2H,1H3;3-4H,1-2H2,(H3,7,8,9);1H,3-4H2
InChIKeyCBDWPLDZBYUYAM-UHFFFAOYSA-N
XLogP13.82
TPSA570.85 Ų
H-Bond Donors13
H-Bond Acceptors34
Rotatable Bonds23
Heavy Atoms133
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001926.23
LogP ≤ 513.82
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze tert-butyl 4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-pent-4-ynoylpyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylic acid;1-[2-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]pent-4-yn-1-one;5-cyclopropyl-1H-pyrazol-3-amine;methyl 2-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylate;methyl 2,6-dichloropyrimidine-4-carboxylate;prop-2-yn-1-amine with MolForge

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Launch Full Analysis

Related Compounds

methyl 6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-4-carboxylate
CID 165002851
tert-butyl 4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-(prop-2-ynylcarbamoyl)pyrimidin-2-yl]piperazine-1-carboxylate
CID 167154891
methyl 6-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-2-pyrrolidin-1-ylpyrimidine-4-carboxylate
CID 166070921
6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-[4-(2-oxopropanoyl)benzoyl]piperazin-1-yl]-N-prop-2-ynylpyrimidine-4-carboxamide
CID 170967458
tert-butyl 4-(2-chloro-6-methoxycarbonyl-4-pyridinyl)piperazine-1-carboxylate
CID 178116339
methane;methyl 6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-[4-[(3-phenyl-1,2,4-triazol-1-yl)sulfonyl]benzoyl]piperazin-1-yl]pyrimidine-4-carboxylate
CID 165050836
tert-butyl 4-[4-[[1-(3-chloro-2-fluorobenzoyl)piperidin-4-yl]methyl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]piperazine-1-carboxylate
CID 110096641
6-methoxy-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-4-carboxylic acid
CID 171767601
tert-butyl 4-[4-chloro-6-(4-methylanilino)pyrimidin-2-yl]piperazine-1-carboxylate
CID 122632123
methyl 6-chloro-2-pyrrolidin-1-ylpyrimidine-4-carboxylate
CID 87349798
ethyl 2-chloropyrimidine-5-carboxylate;ethyl 2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyrimidine-5-carboxylate;piperidine
CID 158802860
tert-butyl 4-(5-piperidin-3-yl-1H-pyrazol-3-yl)piperazine-1-carboxylate
CID 126817959

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-pent-4-ynoylpyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylic acid;1-[2-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]pent-4-yn-1-one;5-cyclopropyl-1H-pyrazol-3-amine;methyl 2-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylate;methyl 2,6-dichloropyrimidine-4-carboxylate;prop-2-yn-1-amine?
The IUPAC name of tert-butyl 4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-pent-4-ynoylpyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylic acid;1-[2-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]pent-4-yn-1-one;5-cyclopropyl-1H-pyrazol-3-amine;methyl 2-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylate;methyl 2,6-dichloropyrimidine-4-carboxylate;prop-2-yn-1-amine (CID 164962703) is tert-butyl 4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-pent-4-ynoylpyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylic acid;1-[2-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]pent-4-yn-1-one;5-cyclopropyl-1H-pyrazol-3-amine;methyl 2-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylate;methyl 2,6-dichloropyrimidine-4-carboxylate;prop-2-yn-1-amine.
What is the SMILES notation for tert-butyl 4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-pent-4-ynoylpyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylic acid;1-[2-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]pent-4-yn-1-one;5-cyclopropyl-1H-pyrazol-3-amine;methyl 2-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylate;methyl 2,6-dichloropyrimidine-4-carboxylate;prop-2-yn-1-amine?
The canonical SMILES for tert-butyl 4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-pent-4-ynoylpyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylic acid;1-[2-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]pent-4-yn-1-one;5-cyclopropyl-1H-pyrazol-3-amine;methyl 2-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylate;methyl 2,6-dichloropyrimidine-4-carboxylate;prop-2-yn-1-amine is C#CCCC(=O)c1cc(Nc2cc(C3CC3)[nH]n2)nc(Cl)n1.C#CCCC(=O)c1cc(Nc2cc(C3CC3)[nH]n2)nc(N2CCN(C(=O)OC(C)(C)C)CC2)n1.C#CCN.CC(C)(C)OC(=O)N1CCNCC1.COC(=O)c1cc(Cl)nc(Cl)n1.COC(=O)c1cc(Nc2cc(C3CC3)[nH]n2)nc(Cl)n1.Nc1cc(C2CC2)[nH]n1.O=C(O)c1cc(Nc2cc(C3CC3)[nH]n2)nc(Cl)n1.
What is the InChIKey of tert-butyl 4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-pent-4-ynoylpyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylic acid;1-[2-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]pent-4-yn-1-one;5-cyclopropyl-1H-pyrazol-3-amine;methyl 2-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylate;methyl 2,6-dichloropyrimidine-4-carboxylate;prop-2-yn-1-amine?
The InChIKey is CBDWPLDZBYUYAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N7O3.C15H14ClN5O.C12H12ClN5O2.C11H10ClN5O2.C9H18N2O2.C6H4Cl2N2O2.C6H9N3.C3H5N/c1-5-6-7-19(32)18-15-20(26-21-14-17(28-29-21)16-8-9-16)27-22(25-18)30-10-12-31(13-11-30)23(33)34-24(2,3)4;1-2-3-4-12(22)11-8-13(19-15(16)17-11)18-14-7-10(20-21-14)9-5-6-9;1-20-11(19)8-5-9(16-12(13)14-8)15-10-4-7(17-18-10)6-2-3-6;12-11-13-7(10(18)19)4-8(15-11)14-9-3-6(16-17-9)5-1-2-5;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-12-5(11)3-2-4(7)10-6(8)9-3;7-6-3-5(8-9-6)4-1-2-4;1-2-3-4/h1,14-16H,6-13H2,2-4H3,(H2,25,26,27,28,29);1,7-9H,3-6H2,(H2,17,18,19,20,21);4-6H,2-3H2,1H3,(H2,14,15,16,17,18);3-5H,1-2H2,(H,18,19)(H2,13,14,15,16,17);10H,4-7H2,1-3H3;2H,1H3;3-4H,1-2H2,(H3,7,8,9);1H,3-4H2.
What are the key properties of tert-butyl 4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-pent-4-ynoylpyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylic acid;1-[2-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]pent-4-yn-1-one;5-cyclopropyl-1H-pyrazol-3-amine;methyl 2-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylate;methyl 2,6-dichloropyrimidine-4-carboxylate;prop-2-yn-1-amine?
tert-butyl 4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-pent-4-ynoylpyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylic acid;1-[2-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]pent-4-yn-1-one;5-cyclopropyl-1H-pyrazol-3-amine;methyl 2-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylate;methyl 2,6-dichloropyrimidine-4-carboxylate;prop-2-yn-1-amine has a molecular weight of 1926.23 g/mol, XLogP of 13.82, 23 rotatable bonds, 13 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-pent-4-ynoylpyrimidin-2-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylic acid;1-[2-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]pent-4-yn-1-one;5-cyclopropyl-1H-pyrazol-3-amine;methyl 2-chloro-6-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrimidine-4-carboxylate;methyl 2,6-dichloropyrimidine-4-carboxylate;prop-2-yn-1-amine is sourced from PubChem (CID 164962703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).