4-amino-N-[4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide

C27H30N10O2 — CID 170206780

About 4-amino-N-[4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide

4-amino-N-[4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide (PubChem CID 170206780) has the molecular formula C27H30N10O2 and a molecular weight of 526.61 g/mol. Its IUPAC name is 4-amino-N-[4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 4-amino-N-[4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide
• PubChem CID: 170206780
• Molecular Formula: C27H30N10O2
• Molecular Weight: 526.61 g/mol
• Exact Mass: 526.26
• IUPAC Name: 4-amino-N-[4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide
• SMILES: C=CC(=O)N1CCCC(n2nc(C(=O)Nc3ccc(CN4CCn5ccnc5C4)cc3)c3c(N)ncnc32)C1
• InChI: InChI=1S/C27H30N10O2/c1-2-22(38)36-10-3-4-20(15-36)37-26-23(25(28)30-17-31-26)24(33-37)27(39)32-19-7-5-18(6-8-19)14-34-12-13-35-11-9-29-21(35)16-34/h2,5-9,11,17,20H,1,3-4,10,12-16H2,(H,32,39)(H2,28,30,31)
• InChIKey: DICJFHSTEQLUSA-UHFFFAOYSA-N
• XLogP: 2.22
• TPSA: 140.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.61
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide?

The IUPAC name of 4-amino-N-[4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide (CID 170206780) is 4-amino-N-[4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide.

What is the SMILES notation for 4-amino-N-[4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide?

The canonical SMILES for 4-amino-N-[4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide is C=CC(=O)N1CCCC(n2nc(C(=O)Nc3ccc(CN4CCn5ccnc5C4)cc3)c3c(N)ncnc32)C1.

What is the InChIKey of 4-amino-N-[4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide?

The InChIKey is DICJFHSTEQLUSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N10O2/c1-2-22(38)36-10-3-4-20(15-36)37-26-23(25(28)30-17-31-26)24(33-37)27(39)32-19-7-5-18(6-8-19)14-34-12-13-35-11-9-29-21(35)16-34/h2,5-9,11,17,20H,1,3-4,10,12-16H2,(H,32,39)(H2,28,30,31).

What are the key properties of 4-amino-N-[4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide?

4-amino-N-[4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide has a molecular weight of 526.61 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-N-[4-(6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-ylmethyl)phenyl]-1-(1-prop-2-enoylpiperidin-3-yl)pyrazolo[3,4-d]pyrimidine-3-carboxamide is sourced from PubChem (CID 170206780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).