1-[3-[4-amino-3-[4-[[[hydroxy-(2-methoxyphenyl)methyl]-methylamino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one

C29H33N7O3 — CID 144975081

About 1-[3-[4-amino-3-[4-[[[hydroxy-(2-methoxyphenyl)methyl]-methylamino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one

1-[3-[4-amino-3-[4-[[[hydroxy-(2-methoxyphenyl)methyl]-methylamino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 144975081) has the molecular formula C29H33N7O3 and a molecular weight of 527.63 g/mol. Its IUPAC name is 1-[3-[4-amino-3-[4-[[[hydroxy-(2-methoxyphenyl)methyl]-methylamino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[4-amino-3-[4-[[[hydroxy-(2-methoxyphenyl)methyl]-methylamino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 144975081
• Molecular Formula: C29H33N7O3
• Molecular Weight: 527.63 g/mol
• Exact Mass: 527.26
• IUPAC Name: 1-[3-[4-amino-3-[4-[[[hydroxy-(2-methoxyphenyl)methyl]-methylamino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCCC(n2nc(-c3ccc(CN(C)C(O)c4ccccc4OC)cc3)c3c(N)ncnc32)C1
• InChI: InChI=1S/C29H33N7O3/c1-4-24(37)35-15-7-8-21(17-35)36-28-25(27(30)31-18-32-28)26(33-36)20-13-11-19(12-14-20)16-34(2)29(38)22-9-5-6-10-23(22)39-3/h4-6,9-14,18,21,29,38H,1,7-8,15-17H2,2-3H3,(H2,30,31,32)
• InChIKey: FJELFSKXMCFPSI-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 122.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.63
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-amino-3-[4-[[[hydroxy-(2-methoxyphenyl)methyl]-methylamino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[4-amino-3-[4-[[[hydroxy-(2-methoxyphenyl)methyl]-methylamino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one (CID 144975081) is 1-[3-[4-amino-3-[4-[[[hydroxy-(2-methoxyphenyl)methyl]-methylamino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[3-[4-amino-3-[4-[[[hydroxy-(2-methoxyphenyl)methyl]-methylamino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[3-[4-amino-3-[4-[[[hydroxy-(2-methoxyphenyl)methyl]-methylamino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC(n2nc(-c3ccc(CN(C)C(O)c4ccccc4OC)cc3)c3c(N)ncnc32)C1.

What is the InChIKey of 1-[3-[4-amino-3-[4-[[[hydroxy-(2-methoxyphenyl)methyl]-methylamino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is FJELFSKXMCFPSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N7O3/c1-4-24(37)35-15-7-8-21(17-35)36-28-25(27(30)31-18-32-28)26(33-36)20-13-11-19(12-14-20)16-34(2)29(38)22-9-5-6-10-23(22)39-3/h4-6,9-14,18,21,29,38H,1,7-8,15-17H2,2-3H3,(H2,30,31,32).

What are the key properties of 1-[3-[4-amino-3-[4-[[[hydroxy-(2-methoxyphenyl)methyl]-methylamino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one?

1-[3-[4-amino-3-[4-[[[hydroxy-(2-methoxyphenyl)methyl]-methylamino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 527.63 g/mol, XLogP of 3.56, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-amino-3-[4-[[[hydroxy-(2-methoxyphenyl)methyl]-methylamino]methyl]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 144975081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).