1-[(3R)-3-[4-amino-3-[3-chloro-4-[(1-methylindazol-3-yl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one

C28H27ClN8O2 — CID 130203693

About 1-[(3R)-3-[4-amino-3-[3-chloro-4-[(1-methylindazol-3-yl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one

1-[(3R)-3-[4-amino-3-[3-chloro-4-[(1-methylindazol-3-yl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 130203693) has the molecular formula C28H27ClN8O2 and a molecular weight of 543.03 g/mol. Its IUPAC name is 1-[(3R)-3-[4-amino-3-[3-chloro-4-[(1-methylindazol-3-yl)methoxy]phenyl]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-chloro-4-[(1-methylindazol-3-yl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 130203693
• Molecular Formula: C28H27ClN8O2
• Molecular Weight: 543.03 g/mol
• Exact Mass: 542.19
• IUPAC Name: 1-[(3R)-3-[4-amino-3-[3-chloro-4-[(1-methylindazol-3-yl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(OCc4nn(C)c5ccccc45)c(Cl)c3)c3c(N)ncnc32)C1
• InChI: InChI=1S/C28H27ClN8O2/c1-3-24(38)36-12-6-7-18(14-36)37-28-25(27(30)31-16-32-28)26(34-37)17-10-11-23(20(29)13-17)39-15-21-19-8-4-5-9-22(19)35(2)33-21/h3-5,8-11,13,16,18H,1,6-7,12,14-15H2,2H3,(H2,30,31,32)/t18-/m1/s1
• InChIKey: DOCSYEHHMOAFQS-GOSISDBHSA-N
• XLogP: 4.54
• TPSA: 116.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.03
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-chloro-4-[(1-methylindazol-3-yl)methoxy]phenyl]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-chloro-4-[(1-methylindazol-3-yl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one (CID 130203693) is 1-[(3R)-3-[4-amino-3-[3-chloro-4-[(1-methylindazol-3-yl)methoxy]phenyl]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-chloro-4-[(1-methylindazol-3-yl)methoxy]phenyl]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-chloro-4-[(1-methylindazol-3-yl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC[C@@H](n2nc(-c3ccc(OCc4nn(C)c5ccccc45)c(Cl)c3)c3c(N)ncnc32)C1.

What is the InChIKey of 1-[(3R)-3-[4-amino-3-[3-chloro-4-[(1-methylindazol-3-yl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is DOCSYEHHMOAFQS-GOSISDBHSA-N. The full InChI is InChI=1S/C28H27ClN8O2/c1-3-24(38)36-12-6-7-18(14-36)37-28-25(27(30)31-16-32-28)26(34-37)17-10-11-23(20(29)13-17)39-15-21-19-8-4-5-9-22(19)35(2)33-21/h3-5,8-11,13,16,18H,1,6-7,12,14-15H2,2H3,(H2,30,31,32)/t18-/m1/s1.

What are the key properties of 1-[(3R)-3-[4-amino-3-[3-chloro-4-[(1-methylindazol-3-yl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?

1-[(3R)-3-[4-amino-3-[3-chloro-4-[(1-methylindazol-3-yl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 543.03 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-3-[4-amino-3-[3-chloro-4-[(1-methylindazol-3-yl)methoxy]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 130203693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).