1-[(3R)-3-[4-amino-3-[3-methyl-4-[(6-methyl-2-pyridinyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-chloro-N-(2-morpholin-4-ylethyl)benzamide;1-[(3R)-3-[4-amino-3-[6-(pyridin-2-ylmethoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one

C77H84ClN23O7 — CID 158603742

About 1-[(3R)-3-[4-amino-3-[3-methyl-4-[(6-methyl-2-pyridinyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-chloro-N-(2-morpholin-4-ylethyl)benzamide;1-[(3R)-3-[4-amino-3-[6-(pyridin-2-ylmethoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one

1-[(3R)-3-[4-amino-3-[3-methyl-4-[(6-methyl-2-pyridinyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-chloro-N-(2-morpholin-4-ylethyl)benzamide;1-[(3R)-3-[4-amino-3-[6-(pyridin-2-ylmethoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 158603742) has the molecular formula C77H84ClN23O7 and a molecular weight of 1479.13 g/mol. Its IUPAC name is 1-[(3R)-3-[4-amino-3-[3-methyl-4-[(6-methyl-2-pyridinyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-chloro-N-(2-morpholin-4-ylethyl)benzamide;1-[(3R)-3-[4-amino-3-[6-(pyridin-2-ylmethoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(3R)-3-[4-amino-3-[3-methyl-4-[(6-methyl-2-pyridinyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-chloro-N-(2-morpholin-4-ylethyl)benzamide;1-[(3R)-3-[4-amino-3-[6-(pyridin-2-ylmethoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 158603742
• Molecular Formula: C77H84ClN23O7
• Molecular Weight: 1479.13 g/mol
• Exact Mass: 1477.66
• IUPAC Name: 1-[(3R)-3-[4-amino-3-[3-methyl-4-[(6-methyl-2-pyridinyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-chloro-N-(2-morpholin-4-ylethyl)benzamide;1-[(3R)-3-[4-amino-3-[6-(pyridin-2-ylmethoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(C(=O)NCCN4CCOCC4)c(Cl)c3)c3c(N)ncnc32)C1.C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(OCc4cccc(C)n4)c(C)c3)c3c(N)ncnc32)C1.C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(OCc4ccccn4)nc3)c3c(N)ncnc32)C1
• InChI: InChI=1S/C27H29N7O2.C26H31ClN8O3.C24H24N8O2/c1-4-23(35)33-12-6-9-21(14-33)34-27-24(26(28)29-16-30-27)25(32-34)19-10-11-22(17(2)13-19)36-15-20-8-5-7-18(3)31-20;1-2-21(36)34-8-3-4-18(15-34)35-25-22(24(28)30-16-31-25)23(32-35)17-5-6-19(20(27)14-17)26(37)29-7-9-33-10-12-38-13-11-33;1-2-20(33)31-11-5-7-18(13-31)32-24-21(23(25)28-15-29-24)22(30-32)16-8-9-19(27-12-16)34-14-17-6-3-4-10-26-17/h4-5,7-8,10-11,13,16,21H,1,6,9,12,14-15H2,2-3H3,(H2,28,29,30);2,5-6,14,16,18H,1,3-4,7-13,15H2,(H,29,37)(H2,28,30,31);2-4,6,8-10,12,15,18H,1,5,7,11,13-14H2,(H2,25,28,29)/t21-;2*18-/m111/s1
• InChIKey: HVYMXXHIMITEHF-HDKRMAOYSA-N
• XLogP: 8.95
• TPSA: 368.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 26
• Rotatable Bonds: 19
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1479.13
LogP ≤ 5	8.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[4-amino-3-[3-methyl-4-[(6-methyl-2-pyridinyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-chloro-N-(2-morpholin-4-ylethyl)benzamide;1-[(3R)-3-[4-amino-3-[6-(pyridin-2-ylmethoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(3R)-3-[4-amino-3-[3-methyl-4-[(6-methyl-2-pyridinyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-chloro-N-(2-morpholin-4-ylethyl)benzamide;1-[(3R)-3-[4-amino-3-[6-(pyridin-2-ylmethoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one (CID 158603742) is 1-[(3R)-3-[4-amino-3-[3-methyl-4-[(6-methyl-2-pyridinyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-chloro-N-(2-morpholin-4-ylethyl)benzamide;1-[(3R)-3-[4-amino-3-[6-(pyridin-2-ylmethoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(3R)-3-[4-amino-3-[3-methyl-4-[(6-methyl-2-pyridinyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-chloro-N-(2-morpholin-4-ylethyl)benzamide;1-[(3R)-3-[4-amino-3-[6-(pyridin-2-ylmethoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(3R)-3-[4-amino-3-[3-methyl-4-[(6-methyl-2-pyridinyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-chloro-N-(2-morpholin-4-ylethyl)benzamide;1-[(3R)-3-[4-amino-3-[6-(pyridin-2-ylmethoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(C(=O)NCCN4CCOCC4)c(Cl)c3)c3c(N)ncnc32)C1.C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(OCc4cccc(C)n4)c(C)c3)c3c(N)ncnc32)C1.C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(OCc4ccccn4)nc3)c3c(N)ncnc32)C1.

What is the InChIKey of 1-[(3R)-3-[4-amino-3-[3-methyl-4-[(6-methyl-2-pyridinyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-chloro-N-(2-morpholin-4-ylethyl)benzamide;1-[(3R)-3-[4-amino-3-[6-(pyridin-2-ylmethoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is HVYMXXHIMITEHF-HDKRMAOYSA-N. The full InChI is InChI=1S/C27H29N7O2.C26H31ClN8O3.C24H24N8O2/c1-4-23(35)33-12-6-9-21(14-33)34-27-24(26(28)29-16-30-27)25(32-34)19-10-11-22(17(2)13-19)36-15-20-8-5-7-18(3)31-20;1-2-21(36)34-8-3-4-18(15-34)35-25-22(24(28)30-16-31-25)23(32-35)17-5-6-19(20(27)14-17)26(37)29-7-9-33-10-12-38-13-11-33;1-2-20(33)31-11-5-7-18(13-31)32-24-21(23(25)28-15-29-24)22(30-32)16-8-9-19(27-12-16)34-14-17-6-3-4-10-26-17/h4-5,7-8,10-11,13,16,21H,1,6,9,12,14-15H2,2-3H3,(H2,28,29,30);2,5-6,14,16,18H,1,3-4,7-13,15H2,(H,29,37)(H2,28,30,31);2-4,6,8-10,12,15,18H,1,5,7,11,13-14H2,(H2,25,28,29)/t21-;2*18-/m111/s1.

What are the key properties of 1-[(3R)-3-[4-amino-3-[3-methyl-4-[(6-methyl-2-pyridinyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-chloro-N-(2-morpholin-4-ylethyl)benzamide;1-[(3R)-3-[4-amino-3-[6-(pyridin-2-ylmethoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?

1-[(3R)-3-[4-amino-3-[3-methyl-4-[(6-methyl-2-pyridinyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-chloro-N-(2-morpholin-4-ylethyl)benzamide;1-[(3R)-3-[4-amino-3-[6-(pyridin-2-ylmethoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 1479.13 g/mol, XLogP of 8.95, 19 rotatable bonds, 4 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-3-[4-amino-3-[3-methyl-4-[(6-methyl-2-pyridinyl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one;4-[4-amino-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-chloro-N-(2-morpholin-4-ylethyl)benzamide;1-[(3R)-3-[4-amino-3-[6-(pyridin-2-ylmethoxy)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 158603742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).