tert-butyl (2R)-4-[5-isocyano-2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]-2-(2-methylpropyl)piperazine-1-carboxylate;tert-butyl (2R)-2-(2-methylpropyl)piperazine-1-carboxylate;4-chloro-5-isocyano-2-(1-methylpyrazol-4-yl)pyrimidine;cyclopropanecarboxylic acid;cyclopropyl-[(2R)-4-[5-isocyano-2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]-2-(2-methylpropyl)piperazin-1-yl]methanone;5-isocyano-4-[(3R)-3-(2-methylpropyl)piperazin-1-yl]-2-(1-methylpyrazol-4-yl)pyrimidine;hydrochloride

C86H120Cl2N28O7 — CID 162128833

IUPACtert-butyl (2R)-4-[5-isocyano-2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]-2-(2-methylpropyl)piperazine-1-carboxylate;tert-butyl (2R)-2-(2-methylpropyl)piperazine-1-carboxylate;4-chloro-5-isocyano-2-(1-methylpyrazol-4-yl)pyrimidine;cyclopropanecarboxylic acid;cyclopropyl-[(2R)-4-[5-isocyano-2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]-2-(2-methylpropyl)piperazin-1-yl]methanone;5-isocyano-4-[(3R)-3-(2-methylpropyl)piperazin-1-yl]-2-(1-methylpyrazol-4-yl)pyrimidine;hydrochloride
SMILESCC(C)C[C@@H]1CNCCN1C(=O)OC(C)(C)C.Cl.O=C(O)C1CC1.[C-]#[N+]c1cnc(-c2cnn(C)c2)nc1Cl.[C-]#[N+]c1cnc(-c2cnn(C)c2)nc1N1CCN(C(=O)C2CC2)[C@H](CC(C)C)C1.[C-]#[N+]c1cnc(-c2cnn(C)c2)nc1N1CCN(C(=O)OC(C)(C)C)[C@H](CC(C)C)C1.[C-]#[N+]c1cnc(-c2cnn(C)c2)nc1N1CCN[C@H](CC(C)C)C1
InChIInChI=1S/C22H31N7O2.C21H27N7O.C17H23N7.C13H26N2O2.C9H6ClN5.C4H6O2.ClH/c1-15(2)10-17-14-28(8-9-29(17)21(30)31-22(3,4)5)20-18(23-6)12-24-19(26-20)16-11-25-27(7)13-16;1-14(2)9-17-13-27(7-8-28(17)21(29)15-5-6-15)20-18(22-3)11-23-19(25-20)16-10-24-26(4)12-16;1-12(2)7-14-11-24(6-5-19-14)17-15(18-3)9-20-16(22-17)13-8-21-23(4)10-13;1-10(2)8-11-9-14-6-7-15(11)12(16)17-13(3,4)5;1-11-7-4-12-9(14-8(7)10)6-3-13-15(2)5-6;5-4(6)3-1-2-3;/h11-13,15,17H,8-10,14H2,1-5,7H3;10-12,14-15,17H,5-9,13H2,1-2,4H3;8-10,12,14,19H,5-7,11H2,1-2,4H3;10-11,14H,6-9H2,1-5H3;3-5H,2H3;3H,1-2H2,(H,5,6);1H/t2*17-;14-;11-;;;/m1111.../s1
InChIKeyLEDJXIUYYURPDN-IPCPHNJASA-N
MW1729.00 g/mol
LogP14.28
Rot. Bonds17

About tert-butyl (2R)-4-[5-isocyano-2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]-2-(2-methylpropyl)piperazine-1-carboxylate;tert-butyl (2R)-2-(2-methylpropyl)piperazine-1-carboxylate;4-chloro-5-isocyano-2-(1-methylpyrazol-4-yl)pyrimidine;cyclopropanecarboxylic acid;cyclopropyl-[(2R)-4-[5-isocyano-2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]-2-(2-methylpropyl)piperazin-1-yl]methanone;5-isocyano-4-[(3R)-3-(2-methylpropyl)piperazin-1-yl]-2-(1-methylpyrazol-4-yl)pyrimidine;hydrochloride

tert-butyl (2R)-4-[5-isocyano-2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]-2-(2-methylpropyl)piperazine-1-carboxylate;tert-butyl (2R)-2-(2-methylpropyl)piperazine-1-carboxylate;4-chloro-5-isocyano-2-(1-methylpyrazol-4-yl)pyrimidine;cyclopropanecarboxylic acid;cyclopropyl-[(2R)-4-[5-isocyano-2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]-2-(2-methylpropyl)piperazin-1-yl]methanone;5-isocyano-4-[(3R)-3-(2-methylpropyl)piperazin-1-yl]-2-(1-methylpyrazol-4-yl)pyrimidine;hydrochloride (PubChem CID 162128833) has the molecular formula C86H120Cl2N28O7 and a molecular weight of 1729.00 g/mol. Its IUPAC name is tert-butyl (2R)-4-[5-isocyano-2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]-2-(2-methylpropyl)piperazine-1-carboxylate;tert-butyl (2R)-2-(2-methylpropyl)piperazine-1-carboxylate;4-chloro-5-isocyano-2-(1-methylpyrazol-4-yl)pyrimidine;cyclopropanecarboxylic acid;cyclopropyl-[(2R)-4-[5-isocyano-2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]-2-(2-methylpropyl)piperazin-1-yl]methanone;5-isocyano-4-[(3R)-3-(2-methylpropyl)piperazin-1-yl]-2-(1-methylpyrazol-4-yl)pyrimidine;hydrochloride.

Molecular Properties

Compound Nametert-butyl (2R)-4-[5-isocyano-2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]-2-(2-methylpropyl)piperazine-1-carboxylate;tert-butyl (2R)-2-(2-methylpropyl)piperazine-1-carboxylate;4-chloro-5-isocyano-2-(1-methylpyrazol-4-yl)pyrimidine;cyclopropanecarboxylic acid;cyclopropyl-[(2R)-4-[5-isocyano-2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]-2-(2-methylpropyl)piperazin-1-yl]methanone;5-isocyano-4-[(3R)-3-(2-methylpropyl)piperazin-1-yl]-2-(1-methylpyrazol-4-yl)pyrimidine;hydrochloride
PubChem CID162128833
Molecular FormulaC86H120Cl2N28O7
Molecular Weight1729.00 g/mol
Exact Mass1726.93
IUPAC Nametert-butyl (2R)-4-[5-isocyano-2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]-2-(2-methylpropyl)piperazine-1-carboxylate;tert-butyl (2R)-2-(2-methylpropyl)piperazine-1-carboxylate;4-chloro-5-isocyano-2-(1-methylpyrazol-4-yl)pyrimidine;cyclopropanecarboxylic acid;cyclopropyl-[(2R)-4-[5-isocyano-2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]-2-(2-methylpropyl)piperazin-1-yl]methanone;5-isocyano-4-[(3R)-3-(2-methylpropyl)piperazin-1-yl]-2-(1-methylpyrazol-4-yl)pyrimidine;hydrochloride
SMILESCC(C)C[C@@H]1CNCCN1C(=O)OC(C)(C)C.Cl.O=C(O)C1CC1.[C-]#[N+]c1cnc(-c2cnn(C)c2)nc1Cl.[C-]#[N+]c1cnc(-c2cnn(C)c2)nc1N1CCN(C(=O)C2CC2)[C@H](CC(C)C)C1.[C-]#[N+]c1cnc(-c2cnn(C)c2)nc1N1CCN(C(=O)OC(C)(C)C)[C@H](CC(C)C)C1.[C-]#[N+]c1cnc(-c2cnn(C)c2)nc1N1CCN[C@H](CC(C)C)C1
InChIInChI=1S/C22H31N7O2.C21H27N7O.C17H23N7.C13H26N2O2.C9H6ClN5.C4H6O2.ClH/c1-15(2)10-17-14-28(8-9-29(17)21(30)31-22(3,4)5)20-18(23-6)12-24-19(26-20)16-11-25-27(7)13-16;1-14(2)9-17-13-27(7-8-28(17)21(29)15-5-6-15)20-18(22-3)11-23-19(25-20)16-10-24-26(4)12-16;1-12(2)7-14-11-24(6-5-19-14)17-15(18-3)9-20-16(22-17)13-8-21-23(4)10-13;1-10(2)8-11-9-14-6-7-15(11)12(16)17-13(3,4)5;1-11-7-4-12-9(14-8(7)10)6-3-13-15(2)5-6;5-4(6)3-1-2-3;/h11-13,15,17H,8-10,14H2,1-5,7H3;10-12,14-15,17H,5-9,13H2,1-2,4H3;8-10,12,14,19H,5-7,11H2,1-2,4H3;10-11,14H,6-9H2,1-5H3;3-5H,2H3;3H,1-2H2,(H,5,6);1H/t2*17-;14-;11-;;;/m1111.../s1
InChIKeyLEDJXIUYYURPDN-IPCPHNJASA-N
XLogP14.28
TPSA342.31 Ų
H-Bond Donors3
H-Bond Acceptors27
Rotatable Bonds17
Heavy Atoms123
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001729.00
LogP ≤ 514.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze tert-butyl (2R)-4-[5-isocyano-2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]-2-(2-methylpropyl)piperazine-1-carboxylate;tert-butyl (2R)-2-(2-methylpropyl)piperazine-1-carboxylate;4-chloro-5-isocyano-2-(1-methylpyrazol-4-yl)pyrimidine;cyclopropanecarboxylic acid;cyclopropyl-[(2R)-4-[5-isocyano-2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]-2-(2-methylpropyl)piperazin-1-yl]methanone;5-isocyano-4-[(3R)-3-(2-methylpropyl)piperazin-1-yl]-2-(1-methylpyrazol-4-yl)pyrimidine;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

cyclopropyl-[(2R)-4-[5-isocyano-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]-2-methylpiperazin-1-yl]methanone
CID 155649688
cyclopropyl-[4-[5-isocyano-6-methyl-2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]-2-methylpiperazin-1-yl]methanone
CID 155649728
tert-butyl 2,5-bis(2-methylpropyl)piperazine-1-carboxylate
CID 156757894
tert-butyl 2-(2,2-difluoroethyl)piperazine-1-carboxylate
CID 84707228
tert-butyl 2-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate;2-[4-[6-[4-(3-chlorophenyl)-1H-imidazol-5-yl]-1,5-naphthyridin-3-yl]piperazin-2-yl]acetic acid
CID 161499207
tert-butyl (2R)-2-(hydroxymethyl)piperazine-1-carboxylate;hydrochloride
CID 45072229
tert-butyl (3S)-3-(2-methylpropyl)piperazine-1-carboxylate;hydrochloride
CID 45072245
tert-butyl (2R)-4-[7-chloro-8-fluoro-2-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate
CID 155629936
tert-butyl 2-propylpiperazine-1-carboxylate;hydrochloride
CID 45073237
tert-butyl 4-[2-[(2S)-2-(2-methylpropyl)piperazin-1-yl]-2-oxoethyl]piperidine-1-carboxylate
CID 71033381
tert-butyl 2-(2-methoxy-2-oxoethyl)piperazine-1-carboxylate;2-[4-[6-[5-(6-methyl-2-pyridinyl)-1H-imidazol-4-yl]quinolin-3-yl]piperazin-2-yl]acetic acid
CID 159065976
tert-butyl 2-prop-2-ynylpiperazine-1-carboxylate
CID 141100068

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-4-[5-isocyano-2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]-2-(2-methylpropyl)piperazine-1-carboxylate;tert-butyl (2R)-2-(2-methylpropyl)piperazine-1-carboxylate;4-chloro-5-isocyano-2-(1-methylpyrazol-4-yl)pyrimidine;cyclopropanecarboxylic acid;cyclopropyl-[(2R)-4-[5-isocyano-2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]-2-(2-methylpropyl)piperazin-1-yl]methanone;5-isocyano-4-[(3R)-3-(2-methylpropyl)piperazin-1-yl]-2-(1-methylpyrazol-4-yl)pyrimidine;hydrochloride?
The IUPAC name of tert-butyl (2R)-4-[5-isocyano-2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]-2-(2-methylpropyl)piperazine-1-carboxylate;tert-butyl (2R)-2-(2-methylpropyl)piperazine-1-carboxylate;4-chloro-5-isocyano-2-(1-methylpyrazol-4-yl)pyrimidine;cyclopropanecarboxylic acid;cyclopropyl-[(2R)-4-[5-isocyano-2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]-2-(2-methylpropyl)piperazin-1-yl]methanone;5-isocyano-4-[(3R)-3-(2-methylpropyl)piperazin-1-yl]-2-(1-methylpyrazol-4-yl)pyrimidine;hydrochloride (CID 162128833) is tert-butyl (2R)-4-[5-isocyano-2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]-2-(2-methylpropyl)piperazine-1-carboxylate;tert-butyl (2R)-2-(2-methylpropyl)piperazine-1-carboxylate;4-chloro-5-isocyano-2-(1-methylpyrazol-4-yl)pyrimidine;cyclopropanecarboxylic acid;cyclopropyl-[(2R)-4-[5-isocyano-2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]-2-(2-methylpropyl)piperazin-1-yl]methanone;5-isocyano-4-[(3R)-3-(2-methylpropyl)piperazin-1-yl]-2-(1-methylpyrazol-4-yl)pyrimidine;hydrochloride.
What is the SMILES notation for tert-butyl (2R)-4-[5-isocyano-2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]-2-(2-methylpropyl)piperazine-1-carboxylate;tert-butyl (2R)-2-(2-methylpropyl)piperazine-1-carboxylate;4-chloro-5-isocyano-2-(1-methylpyrazol-4-yl)pyrimidine;cyclopropanecarboxylic acid;cyclopropyl-[(2R)-4-[5-isocyano-2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]-2-(2-methylpropyl)piperazin-1-yl]methanone;5-isocyano-4-[(3R)-3-(2-methylpropyl)piperazin-1-yl]-2-(1-methylpyrazol-4-yl)pyrimidine;hydrochloride?
The canonical SMILES for tert-butyl (2R)-4-[5-isocyano-2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]-2-(2-methylpropyl)piperazine-1-carboxylate;tert-butyl (2R)-2-(2-methylpropyl)piperazine-1-carboxylate;4-chloro-5-isocyano-2-(1-methylpyrazol-4-yl)pyrimidine;cyclopropanecarboxylic acid;cyclopropyl-[(2R)-4-[5-isocyano-2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]-2-(2-methylpropyl)piperazin-1-yl]methanone;5-isocyano-4-[(3R)-3-(2-methylpropyl)piperazin-1-yl]-2-(1-methylpyrazol-4-yl)pyrimidine;hydrochloride is CC(C)C[C@@H]1CNCCN1C(=O)OC(C)(C)C.Cl.O=C(O)C1CC1.[C-]#[N+]c1cnc(-c2cnn(C)c2)nc1Cl.[C-]#[N+]c1cnc(-c2cnn(C)c2)nc1N1CCN(C(=O)C2CC2)[C@H](CC(C)C)C1.[C-]#[N+]c1cnc(-c2cnn(C)c2)nc1N1CCN(C(=O)OC(C)(C)C)[C@H](CC(C)C)C1.[C-]#[N+]c1cnc(-c2cnn(C)c2)nc1N1CCN[C@H](CC(C)C)C1.
What is the InChIKey of tert-butyl (2R)-4-[5-isocyano-2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]-2-(2-methylpropyl)piperazine-1-carboxylate;tert-butyl (2R)-2-(2-methylpropyl)piperazine-1-carboxylate;4-chloro-5-isocyano-2-(1-methylpyrazol-4-yl)pyrimidine;cyclopropanecarboxylic acid;cyclopropyl-[(2R)-4-[5-isocyano-2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]-2-(2-methylpropyl)piperazin-1-yl]methanone;5-isocyano-4-[(3R)-3-(2-methylpropyl)piperazin-1-yl]-2-(1-methylpyrazol-4-yl)pyrimidine;hydrochloride?
The InChIKey is LEDJXIUYYURPDN-IPCPHNJASA-N. The full InChI is InChI=1S/C22H31N7O2.C21H27N7O.C17H23N7.C13H26N2O2.C9H6ClN5.C4H6O2.ClH/c1-15(2)10-17-14-28(8-9-29(17)21(30)31-22(3,4)5)20-18(23-6)12-24-19(26-20)16-11-25-27(7)13-16;1-14(2)9-17-13-27(7-8-28(17)21(29)15-5-6-15)20-18(22-3)11-23-19(25-20)16-10-24-26(4)12-16;1-12(2)7-14-11-24(6-5-19-14)17-15(18-3)9-20-16(22-17)13-8-21-23(4)10-13;1-10(2)8-11-9-14-6-7-15(11)12(16)17-13(3,4)5;1-11-7-4-12-9(14-8(7)10)6-3-13-15(2)5-6;5-4(6)3-1-2-3;/h11-13,15,17H,8-10,14H2,1-5,7H3;10-12,14-15,17H,5-9,13H2,1-2,4H3;8-10,12,14,19H,5-7,11H2,1-2,4H3;10-11,14H,6-9H2,1-5H3;3-5H,2H3;3H,1-2H2,(H,5,6);1H/t2*17-;14-;11-;;;/m1111.../s1.
What are the key properties of tert-butyl (2R)-4-[5-isocyano-2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]-2-(2-methylpropyl)piperazine-1-carboxylate;tert-butyl (2R)-2-(2-methylpropyl)piperazine-1-carboxylate;4-chloro-5-isocyano-2-(1-methylpyrazol-4-yl)pyrimidine;cyclopropanecarboxylic acid;cyclopropyl-[(2R)-4-[5-isocyano-2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]-2-(2-methylpropyl)piperazin-1-yl]methanone;5-isocyano-4-[(3R)-3-(2-methylpropyl)piperazin-1-yl]-2-(1-methylpyrazol-4-yl)pyrimidine;hydrochloride?
tert-butyl (2R)-4-[5-isocyano-2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]-2-(2-methylpropyl)piperazine-1-carboxylate;tert-butyl (2R)-2-(2-methylpropyl)piperazine-1-carboxylate;4-chloro-5-isocyano-2-(1-methylpyrazol-4-yl)pyrimidine;cyclopropanecarboxylic acid;cyclopropyl-[(2R)-4-[5-isocyano-2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]-2-(2-methylpropyl)piperazin-1-yl]methanone;5-isocyano-4-[(3R)-3-(2-methylpropyl)piperazin-1-yl]-2-(1-methylpyrazol-4-yl)pyrimidine;hydrochloride has a molecular weight of 1729.00 g/mol, XLogP of 14.28, 17 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-4-[5-isocyano-2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]-2-(2-methylpropyl)piperazine-1-carboxylate;tert-butyl (2R)-2-(2-methylpropyl)piperazine-1-carboxylate;4-chloro-5-isocyano-2-(1-methylpyrazol-4-yl)pyrimidine;cyclopropanecarboxylic acid;cyclopropyl-[(2R)-4-[5-isocyano-2-(1-methylpyrazol-4-yl)pyrimidin-4-yl]-2-(2-methylpropyl)piperazin-1-yl]methanone;5-isocyano-4-[(3R)-3-(2-methylpropyl)piperazin-1-yl]-2-(1-methylpyrazol-4-yl)pyrimidine;hydrochloride is sourced from PubChem (CID 162128833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).