1-[3-[[5-(3-aminopiperidin-1-yl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]but-3-en-2-one;tert-butyl N-[1-[7-(3-aminoanilino)-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl]carbamate;tert-butyl N-[1-[3-ethyl-7-[3-(2-oxobut-3-enyl)anilino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl]carbamate;tert-butyl N-piperidin-3-ylcarbamate;3-N-(5-chloro-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl)benzene-1,3-diamine;deuterioethane;prop-2-enoyl chloride

C104H140Cl2N26O9 — CID 158876980

About 1-[3-[[5-(3-aminopiperidin-1-yl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]but-3-en-2-one;tert-butyl N-[1-[7-(3-aminoanilino)-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl]carbamate;tert-butyl N-[1-[3-ethyl-7-[3-(2-oxobut-3-enyl)anilino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl]carbamate;tert-butyl N-piperidin-3-ylcarbamate;3-N-(5-chloro-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl)benzene-1,3-diamine;deuterioethane;prop-2-enoyl chloride

1-[3-[[5-(3-aminopiperidin-1-yl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]but-3-en-2-one;tert-butyl N-[1-[7-(3-aminoanilino)-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl]carbamate;tert-butyl N-[1-[3-ethyl-7-[3-(2-oxobut-3-enyl)anilino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl]carbamate;tert-butyl N-piperidin-3-ylcarbamate;3-N-(5-chloro-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl)benzene-1,3-diamine;deuterioethane;prop-2-enoyl chloride (PubChem CID 158876980) has the molecular formula C104H140Cl2N26O9 and a molecular weight of 1970.35 g/mol. Its IUPAC name is 1-[3-[[5-(3-aminopiperidin-1-yl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]but-3-en-2-one;tert-butyl N-[1-[7-(3-aminoanilino)-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl]carbamate;tert-butyl N-[1-[3-ethyl-7-[3-(2-oxobut-3-enyl)anilino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl]carbamate;tert-butyl N-piperidin-3-ylcarbamate;3-N-(5-chloro-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl)benzene-1,3-diamine;deuterioethane;prop-2-enoyl chloride.

Molecular Properties

• Compound Name: 1-[3-[[5-(3-aminopiperidin-1-yl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]but-3-en-2-one;tert-butyl N-[1-[7-(3-aminoanilino)-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl]carbamate;tert-butyl N-[1-[3-ethyl-7-[3-(2-oxobut-3-enyl)anilino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl]carbamate;tert-butyl N-piperidin-3-ylcarbamate;3-N-(5-chloro-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl)benzene-1,3-diamine;deuterioethane;prop-2-enoyl chloride
• PubChem CID: 158876980
• Molecular Formula: C104H140Cl2N26O9
• Molecular Weight: 1970.35 g/mol
• Exact Mass: 1968.07
• IUPAC Name: 1-[3-[[5-(3-aminopiperidin-1-yl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]but-3-en-2-one;tert-butyl N-[1-[7-(3-aminoanilino)-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl]carbamate;tert-butyl N-[1-[3-ethyl-7-[3-(2-oxobut-3-enyl)anilino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl]carbamate;tert-butyl N-piperidin-3-ylcarbamate;3-N-(5-chloro-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl)benzene-1,3-diamine;deuterioethane;prop-2-enoyl chloride
• SMILES: C=CC(=O)Cc1cccc(Nc2cc(N3CCCC(N)C3)nc3c(CC)cnn23)c1.C=CC(=O)Cc1cccc(Nc2cc(N3CCCC(NC(=O)OC(C)(C)C)C3)nc3c(CC)cnn23)c1.C=CC(=O)Cl.CC(C)(C)OC(=O)NC1CCCNC1.CCc1cnn2c(Nc3cccc(N)c3)cc(Cl)nc12.CCc1cnn2c(Nc3cccc(N)c3)cc(N3CCCC(NC(=O)OC(C)(C)C)C3)nc12.[2H]CC
• InChI: InChI=1S/C28H36N6O3.C24H33N7O2.C23H28N6O.C14H14ClN5.C10H20N2O2.C3H3ClO.C2H6/c1-6-20-17-29-34-25(30-21-11-8-10-19(14-21)15-23(35)7-2)16-24(32-26(20)34)33-13-9-12-22(18-33)31-27(36)37-28(3,4)5;1-5-16-14-26-31-21(27-18-9-6-8-17(25)12-18)13-20(29-22(16)31)30-11-7-10-19(15-30)28-23(32)33-24(2,3)4;1-3-17-14-25-29-22(26-19-9-5-7-16(11-19)12-20(30)4-2)13-21(27-23(17)29)28-10-6-8-18(24)15-28;1-2-9-8-17-20-13(7-12(15)19-14(9)20)18-11-5-3-4-10(16)6-11;1-10(2,3)14-9(13)12-8-5-4-6-11-7-8;1-2-3(4)5;1-2/h7-8,10-11,14,16-17,22,30H,2,6,9,12-13,15,18H2,1,3-5H3,(H,31,36);6,8-9,12-14,19,27H,5,7,10-11,15,25H2,1-4H3,(H,28,32);4-5,7,9,11,13-14,18,26H,2-3,6,8,10,12,15,24H2,1H3;3-8,18H,2,16H2,1H3;8,11H,4-7H2,1-3H3,(H,12,13);2H,1H2;1-2H3/i;;;;;;1D
• InChIKey: JCOFSNCKBYXHFN-YHUGICHZSA-N
• XLogP: 18.70
• TPSA: 434.89 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 32
• Rotatable Bonds: 25
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1970.35
LogP ≤ 5	18.70
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[5-(3-aminopiperidin-1-yl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]but-3-en-2-one;tert-butyl N-[1-[7-(3-aminoanilino)-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl]carbamate;tert-butyl N-[1-[3-ethyl-7-[3-(2-oxobut-3-enyl)anilino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl]carbamate;tert-butyl N-piperidin-3-ylcarbamate;3-N-(5-chloro-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl)benzene-1,3-diamine;deuterioethane;prop-2-enoyl chloride?

The IUPAC name of 1-[3-[[5-(3-aminopiperidin-1-yl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]but-3-en-2-one;tert-butyl N-[1-[7-(3-aminoanilino)-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl]carbamate;tert-butyl N-[1-[3-ethyl-7-[3-(2-oxobut-3-enyl)anilino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl]carbamate;tert-butyl N-piperidin-3-ylcarbamate;3-N-(5-chloro-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl)benzene-1,3-diamine;deuterioethane;prop-2-enoyl chloride (CID 158876980) is 1-[3-[[5-(3-aminopiperidin-1-yl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]but-3-en-2-one;tert-butyl N-[1-[7-(3-aminoanilino)-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl]carbamate;tert-butyl N-[1-[3-ethyl-7-[3-(2-oxobut-3-enyl)anilino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl]carbamate;tert-butyl N-piperidin-3-ylcarbamate;3-N-(5-chloro-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl)benzene-1,3-diamine;deuterioethane;prop-2-enoyl chloride.

What is the SMILES notation for 1-[3-[[5-(3-aminopiperidin-1-yl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]but-3-en-2-one;tert-butyl N-[1-[7-(3-aminoanilino)-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl]carbamate;tert-butyl N-[1-[3-ethyl-7-[3-(2-oxobut-3-enyl)anilino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl]carbamate;tert-butyl N-piperidin-3-ylcarbamate;3-N-(5-chloro-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl)benzene-1,3-diamine;deuterioethane;prop-2-enoyl chloride?

The canonical SMILES for 1-[3-[[5-(3-aminopiperidin-1-yl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]but-3-en-2-one;tert-butyl N-[1-[7-(3-aminoanilino)-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl]carbamate;tert-butyl N-[1-[3-ethyl-7-[3-(2-oxobut-3-enyl)anilino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl]carbamate;tert-butyl N-piperidin-3-ylcarbamate;3-N-(5-chloro-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl)benzene-1,3-diamine;deuterioethane;prop-2-enoyl chloride is C=CC(=O)Cc1cccc(Nc2cc(N3CCCC(N)C3)nc3c(CC)cnn23)c1.C=CC(=O)Cc1cccc(Nc2cc(N3CCCC(NC(=O)OC(C)(C)C)C3)nc3c(CC)cnn23)c1.C=CC(=O)Cl.CC(C)(C)OC(=O)NC1CCCNC1.CCc1cnn2c(Nc3cccc(N)c3)cc(Cl)nc12.CCc1cnn2c(Nc3cccc(N)c3)cc(N3CCCC(NC(=O)OC(C)(C)C)C3)nc12.[2H]CC.

What is the InChIKey of 1-[3-[[5-(3-aminopiperidin-1-yl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]but-3-en-2-one;tert-butyl N-[1-[7-(3-aminoanilino)-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl]carbamate;tert-butyl N-[1-[3-ethyl-7-[3-(2-oxobut-3-enyl)anilino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl]carbamate;tert-butyl N-piperidin-3-ylcarbamate;3-N-(5-chloro-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl)benzene-1,3-diamine;deuterioethane;prop-2-enoyl chloride?

The InChIKey is JCOFSNCKBYXHFN-YHUGICHZSA-N. The full InChI is InChI=1S/C28H36N6O3.C24H33N7O2.C23H28N6O.C14H14ClN5.C10H20N2O2.C3H3ClO.C2H6/c1-6-20-17-29-34-25(30-21-11-8-10-19(14-21)15-23(35)7-2)16-24(32-26(20)34)33-13-9-12-22(18-33)31-27(36)37-28(3,4)5;1-5-16-14-26-31-21(27-18-9-6-8-17(25)12-18)13-20(29-22(16)31)30-11-7-10-19(15-30)28-23(32)33-24(2,3)4;1-3-17-14-25-29-22(26-19-9-5-7-16(11-19)12-20(30)4-2)13-21(27-23(17)29)28-10-6-8-18(24)15-28;1-2-9-8-17-20-13(7-12(15)19-14(9)20)18-11-5-3-4-10(16)6-11;1-10(2,3)14-9(13)12-8-5-4-6-11-7-8;1-2-3(4)5;1-2/h7-8,10-11,14,16-17,22,30H,2,6,9,12-13,15,18H2,1,3-5H3,(H,31,36);6,8-9,12-14,19,27H,5,7,10-11,15,25H2,1-4H3,(H,28,32);4-5,7,9,11,13-14,18,26H,2-3,6,8,10,12,15,24H2,1H3;3-8,18H,2,16H2,1H3;8,11H,4-7H2,1-3H3,(H,12,13);2H,1H2;1-2H3/i;;;;;;1D.

What are the key properties of 1-[3-[[5-(3-aminopiperidin-1-yl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]but-3-en-2-one;tert-butyl N-[1-[7-(3-aminoanilino)-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl]carbamate;tert-butyl N-[1-[3-ethyl-7-[3-(2-oxobut-3-enyl)anilino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl]carbamate;tert-butyl N-piperidin-3-ylcarbamate;3-N-(5-chloro-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl)benzene-1,3-diamine;deuterioethane;prop-2-enoyl chloride?

1-[3-[[5-(3-aminopiperidin-1-yl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]but-3-en-2-one;tert-butyl N-[1-[7-(3-aminoanilino)-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl]carbamate;tert-butyl N-[1-[3-ethyl-7-[3-(2-oxobut-3-enyl)anilino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl]carbamate;tert-butyl N-piperidin-3-ylcarbamate;3-N-(5-chloro-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl)benzene-1,3-diamine;deuterioethane;prop-2-enoyl chloride has a molecular weight of 1970.35 g/mol, XLogP of 18.70, 25 rotatable bonds, 11 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[5-(3-aminopiperidin-1-yl)-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]phenyl]but-3-en-2-one;tert-butyl N-[1-[7-(3-aminoanilino)-3-ethylpyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl]carbamate;tert-butyl N-[1-[3-ethyl-7-[3-(2-oxobut-3-enyl)anilino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-3-yl]carbamate;tert-butyl N-piperidin-3-ylcarbamate;3-N-(5-chloro-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl)benzene-1,3-diamine;deuterioethane;prop-2-enoyl chloride is sourced from PubChem (CID 158876980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).