1-[3-[4-amino-3-[4-(1,3-dihydroisoindol-2-ylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one

C28H29N7O — CID 86290684

About 1-[3-[4-amino-3-[4-(1,3-dihydroisoindol-2-ylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one

1-[3-[4-amino-3-[4-(1,3-dihydroisoindol-2-ylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 86290684) has the molecular formula C28H29N7O and a molecular weight of 479.59 g/mol. Its IUPAC name is 1-[3-[4-amino-3-[4-(1,3-dihydroisoindol-2-ylmethyl)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-(1,3-dihydroisoindol-2-ylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 86290684
• Molecular Formula: C28H29N7O
• Molecular Weight: 479.59 g/mol
• Exact Mass: 479.24
• IUPAC Name: 1-[3-[4-amino-3-[4-(1,3-dihydroisoindol-2-ylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCCC(n2nc(-c3ccc(CN4Cc5ccccc5C4)cc3)c3c(N)ncnc32)C1
• InChI: InChI=1S/C28H29N7O/c1-2-24(36)34-13-5-8-23(17-34)35-28-25(27(29)30-18-31-28)26(32-35)20-11-9-19(10-12-20)14-33-15-21-6-3-4-7-22(21)16-33/h2-4,6-7,9-12,18,23H,1,5,8,13-17H2,(H2,29,30,31)
• InChIKey: HVVFNMZCRNMJCO-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 93.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.59
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-amino-3-[4-(1,3-dihydroisoindol-2-ylmethyl)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-(1,3-dihydroisoindol-2-ylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one (CID 86290684) is 1-[3-[4-amino-3-[4-(1,3-dihydroisoindol-2-ylmethyl)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-(1,3-dihydroisoindol-2-ylmethyl)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-(1,3-dihydroisoindol-2-ylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC(n2nc(-c3ccc(CN4Cc5ccccc5C4)cc3)c3c(N)ncnc32)C1.

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

The InChIKey is HVVFNMZCRNMJCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7O/c1-2-24(36)34-13-5-8-23(17-34)35-28-25(27(29)30-18-31-28)26(32-35)20-11-9-19(10-12-20)14-33-15-21-6-3-4-7-22(21)16-33/h2-4,6-7,9-12,18,23H,1,5,8,13-17H2,(H2,29,30,31).

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

1-[3-[4-amino-3-[4-(1,3-dihydroisoindol-2-ylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 479.59 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-amino-3-[4-(1,3-dihydroisoindol-2-ylmethyl)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 86290684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).