[(Z)-4-[[7-benzyl-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]-3-oxo-1-phenylbut-1-enyl]azanium

C30H33N8O+ — CID 145490521

About [(Z)-4-[[7-benzyl-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]-3-oxo-1-phenylbut-1-enyl]azanium

[(Z)-4-[[7-benzyl-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]-3-oxo-1-phenylbut-1-enyl]azanium (PubChem CID 145490521) has the molecular formula C30H33N8O+ and a molecular weight of 521.65 g/mol. Its IUPAC name is [(Z)-4-[[7-benzyl-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]-3-oxo-1-phenylbut-1-enyl]azanium.

Molecular Properties

• Compound Name: [(Z)-4-[[7-benzyl-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]-3-oxo-1-phenylbut-1-enyl]azanium
• PubChem CID: 145490521
• Molecular Formula: C30H33N8O+
• Molecular Weight: 521.65 g/mol
• Exact Mass: 521.28
• IUPAC Name: [(Z)-4-[[7-benzyl-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]-3-oxo-1-phenylbut-1-enyl]azanium
• SMILES: [NH3+]/C(=C\C(=O)CNc1nc2c(c(Nc3cc(C4CC4)[nH]n3)n1)CCN(Cc1ccccc1)C2)c1ccccc1
• InChI: InChI=1S/C30H32N8O/c31-25(21-9-5-2-6-10-21)15-23(39)17-32-30-33-27-19-38(18-20-7-3-1-4-8-20)14-13-24(27)29(35-30)34-28-16-26(36-37-28)22-11-12-22/h1-10,15-16,22H,11-14,17-19,31H2,(H3,32,33,34,35,36,37)/p+1/b25-15-
• InChIKey: UWHPTKIKVAJIRC-MYYYXRDXSA-O
• XLogP: 3.64
• TPSA: 126.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.65
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	4
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 [(Z)-4-[[7-benzyl-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]-3-oxo-1-phenylbut-1-enyl]azanium?

The IUPAC name of [(Z)-4-[[7-benzyl-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]-3-oxo-1-phenylbut-1-enyl]azanium (CID 145490521) is [(Z)-4-[[7-benzyl-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]-3-oxo-1-phenylbut-1-enyl]azanium.

What is the SMILES notation for [(Z)-4-[[7-benzyl-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]-3-oxo-1-phenylbut-1-enyl]azanium?

The canonical SMILES for [(Z)-4-[[7-benzyl-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]-3-oxo-1-phenylbut-1-enyl]azanium is [NH3+]/C(=C\C(=O)CNc1nc2c(c(Nc3cc(C4CC4)[nH]n3)n1)CCN(Cc1ccccc1)C2)c1ccccc1.

What is the InChIKey of [(Z)-4-[[7-benzyl-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]-3-oxo-1-phenylbut-1-enyl]azanium?

The InChIKey is UWHPTKIKVAJIRC-MYYYXRDXSA-O. The full InChI is InChI=1S/C30H32N8O/c31-25(21-9-5-2-6-10-21)15-23(39)17-32-30-33-27-19-38(18-20-7-3-1-4-8-20)14-13-24(27)29(35-30)34-28-16-26(36-37-28)22-11-12-22/h1-10,15-16,22H,11-14,17-19,31H2,(H3,32,33,34,35,36,37)/p+1/b25-15-.

What are the key properties of [(Z)-4-[[7-benzyl-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]-3-oxo-1-phenylbut-1-enyl]azanium?

[(Z)-4-[[7-benzyl-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]-3-oxo-1-phenylbut-1-enyl]azanium has a molecular weight of 521.65 g/mol, XLogP of 3.64, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-4-[[7-benzyl-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]-3-oxo-1-phenylbut-1-enyl]azanium is sourced from PubChem (CID 145490521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).