6-[2-[(Z)-but-2-enyl]-6-[(1-methylindol-6-yl)amino]-3-oxopyrazolo[3,4-d]pyrimidin-1-yl]-4-propyl-1,4-benzoxazin-3-one

C29H29N7O3 — CID 155362690

About 6-[2-[(Z)-but-2-enyl]-6-[(1-methylindol-6-yl)amino]-3-oxopyrazolo[3,4-d]pyrimidin-1-yl]-4-propyl-1,4-benzoxazin-3-one

6-[2-[(Z)-but-2-enyl]-6-[(1-methylindol-6-yl)amino]-3-oxopyrazolo[3,4-d]pyrimidin-1-yl]-4-propyl-1,4-benzoxazin-3-one (PubChem CID 155362690) has the molecular formula C29H29N7O3 and a molecular weight of 523.60 g/mol. Its IUPAC name is 6-[2-[(Z)-but-2-enyl]-6-[(1-methylindol-6-yl)amino]-3-oxopyrazolo[3,4-d]pyrimidin-1-yl]-4-propyl-1,4-benzoxazin-3-one.

Molecular Properties

• Compound Name: 6-[2-[(Z)-but-2-enyl]-6-[(1-methylindol-6-yl)amino]-3-oxopyrazolo[3,4-d]pyrimidin-1-yl]-4-propyl-1,4-benzoxazin-3-one
• PubChem CID: 155362690
• Molecular Formula: C29H29N7O3
• Molecular Weight: 523.60 g/mol
• Exact Mass: 523.23
• IUPAC Name: 6-[2-[(Z)-but-2-enyl]-6-[(1-methylindol-6-yl)amino]-3-oxopyrazolo[3,4-d]pyrimidin-1-yl]-4-propyl-1,4-benzoxazin-3-one
• SMILES: C/C=C\Cn1c(=O)c2cnc(Nc3ccc4ccn(C)c4c3)nc2n1-c1ccc2c(c1)N(CCC)C(=O)CO2
• InChI: InChI=1S/C29H29N7O3/c1-4-6-13-35-28(38)22-17-30-29(31-20-8-7-19-11-14-33(3)23(19)15-20)32-27(22)36(35)21-9-10-25-24(16-21)34(12-5-2)26(37)18-39-25/h4,6-11,14-17H,5,12-13,18H2,1-3H3,(H,30,31,32)/b6-4-
• InChIKey: PZTSLOSWIWVABB-XQRVVYSFSA-N
• XLogP: 4.53
• TPSA: 99.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.60
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[2-[(Z)-but-2-enyl]-6-[(1-methylindol-6-yl)amino]-3-oxopyrazolo[3,4-d]pyrimidin-1-yl]-4-propyl-1,4-benzoxazin-3-one?

The IUPAC name of 6-[2-[(Z)-but-2-enyl]-6-[(1-methylindol-6-yl)amino]-3-oxopyrazolo[3,4-d]pyrimidin-1-yl]-4-propyl-1,4-benzoxazin-3-one (CID 155362690) is 6-[2-[(Z)-but-2-enyl]-6-[(1-methylindol-6-yl)amino]-3-oxopyrazolo[3,4-d]pyrimidin-1-yl]-4-propyl-1,4-benzoxazin-3-one.

What is the SMILES notation for 6-[2-[(Z)-but-2-enyl]-6-[(1-methylindol-6-yl)amino]-3-oxopyrazolo[3,4-d]pyrimidin-1-yl]-4-propyl-1,4-benzoxazin-3-one?

The canonical SMILES for 6-[2-[(Z)-but-2-enyl]-6-[(1-methylindol-6-yl)amino]-3-oxopyrazolo[3,4-d]pyrimidin-1-yl]-4-propyl-1,4-benzoxazin-3-one is C/C=C\Cn1c(=O)c2cnc(Nc3ccc4ccn(C)c4c3)nc2n1-c1ccc2c(c1)N(CCC)C(=O)CO2.

What is the InChIKey of 6-[2-[(Z)-but-2-enyl]-6-[(1-methylindol-6-yl)amino]-3-oxopyrazolo[3,4-d]pyrimidin-1-yl]-4-propyl-1,4-benzoxazin-3-one?

The InChIKey is PZTSLOSWIWVABB-XQRVVYSFSA-N. The full InChI is InChI=1S/C29H29N7O3/c1-4-6-13-35-28(38)22-17-30-29(31-20-8-7-19-11-14-33(3)23(19)15-20)32-27(22)36(35)21-9-10-25-24(16-21)34(12-5-2)26(37)18-39-25/h4,6-11,14-17H,5,12-13,18H2,1-3H3,(H,30,31,32)/b6-4-.

What are the key properties of 6-[2-[(Z)-but-2-enyl]-6-[(1-methylindol-6-yl)amino]-3-oxopyrazolo[3,4-d]pyrimidin-1-yl]-4-propyl-1,4-benzoxazin-3-one?

6-[2-[(Z)-but-2-enyl]-6-[(1-methylindol-6-yl)amino]-3-oxopyrazolo[3,4-d]pyrimidin-1-yl]-4-propyl-1,4-benzoxazin-3-one has a molecular weight of 523.60 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-[(Z)-but-2-enyl]-6-[(1-methylindol-6-yl)amino]-3-oxopyrazolo[3,4-d]pyrimidin-1-yl]-4-propyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 155362690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).