1-[4-[6-acetyl-7-amino-3-(6-imidazol-1-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-hydroxy-2-(hydroxymethyl)-2-methylpropan-1-one;(2R)-1-[4-[6-acetyl-7-amino-3-(6-imidazol-1-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one;1-[4-[6-acetyl-7-amino-3-(6-thiophen-2-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxyethanone;1-[7-amino-3-(6-phenyl-3-pyridinyl)-5-[1-(pyridine-3-carbonyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone

C104H107N29O12S — CID 158638796

About 1-[4-[6-acetyl-7-amino-3-(6-imidazol-1-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-hydroxy-2-(hydroxymethyl)-2-methylpropan-1-one;(2R)-1-[4-[6-acetyl-7-amino-3-(6-imidazol-1-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one;1-[4-[6-acetyl-7-amino-3-(6-thiophen-2-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxyethanone;1-[7-amino-3-(6-phenyl-3-pyridinyl)-5-[1-(pyridine-3-carbonyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone

1-[4-[6-acetyl-7-amino-3-(6-imidazol-1-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-hydroxy-2-(hydroxymethyl)-2-methylpropan-1-one;(2R)-1-[4-[6-acetyl-7-amino-3-(6-imidazol-1-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one;1-[4-[6-acetyl-7-amino-3-(6-thiophen-2-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxyethanone;1-[7-amino-3-(6-phenyl-3-pyridinyl)-5-[1-(pyridine-3-carbonyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone (PubChem CID 158638796) has the molecular formula C104H107N29O12S and a molecular weight of 1987.26 g/mol. Its IUPAC name is 1-[4-[6-acetyl-7-amino-3-(6-imidazol-1-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-hydroxy-2-(hydroxymethyl)-2-methylpropan-1-one;(2R)-1-[4-[6-acetyl-7-amino-3-(6-imidazol-1-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one;1-[4-[6-acetyl-7-amino-3-(6-thiophen-2-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxyethanone;1-[7-amino-3-(6-phenyl-3-pyridinyl)-5-[1-(pyridine-3-carbonyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[6-acetyl-7-amino-3-(6-imidazol-1-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-hydroxy-2-(hydroxymethyl)-2-methylpropan-1-one;(2R)-1-[4-[6-acetyl-7-amino-3-(6-imidazol-1-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one;1-[4-[6-acetyl-7-amino-3-(6-thiophen-2-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxyethanone;1-[7-amino-3-(6-phenyl-3-pyridinyl)-5-[1-(pyridine-3-carbonyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
• PubChem CID: 158638796
• Molecular Formula: C104H107N29O12S
• Molecular Weight: 1987.26 g/mol
• Exact Mass: 1985.84
• IUPAC Name: 1-[4-[6-acetyl-7-amino-3-(6-imidazol-1-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-hydroxy-2-(hydroxymethyl)-2-methylpropan-1-one;(2R)-1-[4-[6-acetyl-7-amino-3-(6-imidazol-1-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one;1-[4-[6-acetyl-7-amino-3-(6-thiophen-2-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxyethanone;1-[7-amino-3-(6-phenyl-3-pyridinyl)-5-[1-(pyridine-3-carbonyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
• SMILES: CC(=O)c1c(C2CCN(C(=O)C(C)(CO)CO)CC2)nc2c(-c3ccc(-n4ccnc4)nc3)cnn2c1N.CC(=O)c1c(C2CCN(C(=O)CO)CC2)nc2c(-c3ccc(-c4cccs4)nc3)cnn2c1N.CC(=O)c1c(C2CCN(C(=O)[C@@H](C)O)CC2)nc2c(-c3ccc(-n4ccnc4)nc3)cnn2c1N.CC(=O)c1c(C2CCN(C(=O)c3cccnc3)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N
• InChI: InChI=1S/C30H27N7O2.C26H30N8O4.C24H26N8O3.C24H24N6O3S/c1-19(38)26-27(21-11-14-36(15-12-21)30(39)23-8-5-13-32-16-23)35-29-24(18-34-37(29)28(26)31)22-9-10-25(33-17-22)20-6-3-2-4-7-20;1-16(37)21-22(17-5-8-32(9-6-17)25(38)26(2,13-35)14-36)31-24-19(12-30-34(24)23(21)27)18-3-4-20(29-11-18)33-10-7-28-15-33;1-14(33)20-21(16-5-8-30(9-6-16)24(35)15(2)34)29-23-18(12-28-32(23)22(20)25)17-3-4-19(27-11-17)31-10-7-26-13-31;1-14(32)21-22(15-6-8-29(9-7-15)20(33)13-31)28-24-17(12-27-30(24)23(21)25)16-4-5-18(26-11-16)19-3-2-10-34-19/h2-10,13,16-18,21H,11-12,14-15,31H2,1H3;3-4,7,10-12,15,17,35-36H,5-6,8-9,13-14,27H2,1-2H3;3-4,7,10-13,15-16,34H,5-6,8-9,25H2,1-2H3;2-5,10-12,15,31H,6-9,13,25H2,1H3/t;;15-;/m..1./s1
• InChIKey: IACNVHNFGVZRCC-INFGGBCXSA-N
• XLogP: 10.97
• TPSA: 555.37 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 38
• Rotatable Bonds: 22
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1987.26
LogP ≤ 5	10.97
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	38

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-acetyl-7-amino-3-(6-imidazol-1-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-hydroxy-2-(hydroxymethyl)-2-methylpropan-1-one;(2R)-1-[4-[6-acetyl-7-amino-3-(6-imidazol-1-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one;1-[4-[6-acetyl-7-amino-3-(6-thiophen-2-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxyethanone;1-[7-amino-3-(6-phenyl-3-pyridinyl)-5-[1-(pyridine-3-carbonyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?

The IUPAC name of 1-[4-[6-acetyl-7-amino-3-(6-imidazol-1-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-hydroxy-2-(hydroxymethyl)-2-methylpropan-1-one;(2R)-1-[4-[6-acetyl-7-amino-3-(6-imidazol-1-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one;1-[4-[6-acetyl-7-amino-3-(6-thiophen-2-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxyethanone;1-[7-amino-3-(6-phenyl-3-pyridinyl)-5-[1-(pyridine-3-carbonyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone (CID 158638796) is 1-[4-[6-acetyl-7-amino-3-(6-imidazol-1-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-hydroxy-2-(hydroxymethyl)-2-methylpropan-1-one;(2R)-1-[4-[6-acetyl-7-amino-3-(6-imidazol-1-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one;1-[4-[6-acetyl-7-amino-3-(6-thiophen-2-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxyethanone;1-[7-amino-3-(6-phenyl-3-pyridinyl)-5-[1-(pyridine-3-carbonyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone.

What is the SMILES notation for 1-[4-[6-acetyl-7-amino-3-(6-imidazol-1-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-hydroxy-2-(hydroxymethyl)-2-methylpropan-1-one;(2R)-1-[4-[6-acetyl-7-amino-3-(6-imidazol-1-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one;1-[4-[6-acetyl-7-amino-3-(6-thiophen-2-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxyethanone;1-[7-amino-3-(6-phenyl-3-pyridinyl)-5-[1-(pyridine-3-carbonyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?

The canonical SMILES for 1-[4-[6-acetyl-7-amino-3-(6-imidazol-1-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-hydroxy-2-(hydroxymethyl)-2-methylpropan-1-one;(2R)-1-[4-[6-acetyl-7-amino-3-(6-imidazol-1-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one;1-[4-[6-acetyl-7-amino-3-(6-thiophen-2-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxyethanone;1-[7-amino-3-(6-phenyl-3-pyridinyl)-5-[1-(pyridine-3-carbonyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone is CC(=O)c1c(C2CCN(C(=O)C(C)(CO)CO)CC2)nc2c(-c3ccc(-n4ccnc4)nc3)cnn2c1N.CC(=O)c1c(C2CCN(C(=O)CO)CC2)nc2c(-c3ccc(-c4cccs4)nc3)cnn2c1N.CC(=O)c1c(C2CCN(C(=O)[C@@H](C)O)CC2)nc2c(-c3ccc(-n4ccnc4)nc3)cnn2c1N.CC(=O)c1c(C2CCN(C(=O)c3cccnc3)CC2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N.

What is the InChIKey of 1-[4-[6-acetyl-7-amino-3-(6-imidazol-1-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-hydroxy-2-(hydroxymethyl)-2-methylpropan-1-one;(2R)-1-[4-[6-acetyl-7-amino-3-(6-imidazol-1-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one;1-[4-[6-acetyl-7-amino-3-(6-thiophen-2-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxyethanone;1-[7-amino-3-(6-phenyl-3-pyridinyl)-5-[1-(pyridine-3-carbonyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?

The InChIKey is IACNVHNFGVZRCC-INFGGBCXSA-N. The full InChI is InChI=1S/C30H27N7O2.C26H30N8O4.C24H26N8O3.C24H24N6O3S/c1-19(38)26-27(21-11-14-36(15-12-21)30(39)23-8-5-13-32-16-23)35-29-24(18-34-37(29)28(26)31)22-9-10-25(33-17-22)20-6-3-2-4-7-20;1-16(37)21-22(17-5-8-32(9-6-17)25(38)26(2,13-35)14-36)31-24-19(12-30-34(24)23(21)27)18-3-4-20(29-11-18)33-10-7-28-15-33;1-14(33)20-21(16-5-8-30(9-6-16)24(35)15(2)34)29-23-18(12-28-32(23)22(20)25)17-3-4-19(27-11-17)31-10-7-26-13-31;1-14(32)21-22(15-6-8-29(9-7-15)20(33)13-31)28-24-17(12-27-30(24)23(21)25)16-4-5-18(26-11-16)19-3-2-10-34-19/h2-10,13,16-18,21H,11-12,14-15,31H2,1H3;3-4,7,10-12,15,17,35-36H,5-6,8-9,13-14,27H2,1-2H3;3-4,7,10-13,15-16,34H,5-6,8-9,25H2,1-2H3;2-5,10-12,15,31H,6-9,13,25H2,1H3/t;;15-;/m..1./s1.

What are the key properties of 1-[4-[6-acetyl-7-amino-3-(6-imidazol-1-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-hydroxy-2-(hydroxymethyl)-2-methylpropan-1-one;(2R)-1-[4-[6-acetyl-7-amino-3-(6-imidazol-1-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one;1-[4-[6-acetyl-7-amino-3-(6-thiophen-2-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxyethanone;1-[7-amino-3-(6-phenyl-3-pyridinyl)-5-[1-(pyridine-3-carbonyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?

1-[4-[6-acetyl-7-amino-3-(6-imidazol-1-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-hydroxy-2-(hydroxymethyl)-2-methylpropan-1-one;(2R)-1-[4-[6-acetyl-7-amino-3-(6-imidazol-1-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one;1-[4-[6-acetyl-7-amino-3-(6-thiophen-2-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxyethanone;1-[7-amino-3-(6-phenyl-3-pyridinyl)-5-[1-(pyridine-3-carbonyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone has a molecular weight of 1987.26 g/mol, XLogP of 10.97, 22 rotatable bonds, 8 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-acetyl-7-amino-3-(6-imidazol-1-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-3-hydroxy-2-(hydroxymethyl)-2-methylpropan-1-one;(2R)-1-[4-[6-acetyl-7-amino-3-(6-imidazol-1-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxypropan-1-one;1-[4-[6-acetyl-7-amino-3-(6-thiophen-2-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-hydroxyethanone;1-[7-amino-3-(6-phenyl-3-pyridinyl)-5-[1-(pyridine-3-carbonyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 158638796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).