N-[5-[[4-(1-cyclopropylindol-3-yl)-5-(1H-pyrazol-4-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]formamide

C31H35N9O2 — CID 167008657

About N-[5-[[4-(1-cyclopropylindol-3-yl)-5-(1H-pyrazol-4-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]formamide

N-[5-[[4-(1-cyclopropylindol-3-yl)-5-(1H-pyrazol-4-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]formamide (PubChem CID 167008657) has the molecular formula C31H35N9O2 and a molecular weight of 565.68 g/mol. Its IUPAC name is N-[5-[[4-(1-cyclopropylindol-3-yl)-5-(1H-pyrazol-4-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]formamide.

Molecular Properties

• Compound Name: N-[5-[[4-(1-cyclopropylindol-3-yl)-5-(1H-pyrazol-4-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]formamide
• PubChem CID: 167008657
• Molecular Formula: C31H35N9O2
• Molecular Weight: 565.68 g/mol
• Exact Mass: 565.29
• IUPAC Name: N-[5-[[4-(1-cyclopropylindol-3-yl)-5-(1H-pyrazol-4-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]formamide
• SMILES: COc1cc(N(C)CCN(C)C)c(NC=O)cc1Nc1ncc(-c2cn[nH]c2)c(-c2cn(C3CC3)c3ccccc23)n1
• InChI: InChI=1S/C31H35N9O2/c1-38(2)11-12-39(3)28-14-29(42-4)26(13-25(28)33-19-41)36-31-32-17-23(20-15-34-35-16-20)30(37-31)24-18-40(21-9-10-21)27-8-6-5-7-22(24)27/h5-8,13-19,21H,9-12H2,1-4H3,(H,33,41)(H,34,35)(H,32,36,37)
• InChIKey: NNUARSQBOWPVCY-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 116.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.68
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[[4-(1-cyclopropylindol-3-yl)-5-(1H-pyrazol-4-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]formamide?

The IUPAC name of N-[5-[[4-(1-cyclopropylindol-3-yl)-5-(1H-pyrazol-4-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]formamide (CID 167008657) is N-[5-[[4-(1-cyclopropylindol-3-yl)-5-(1H-pyrazol-4-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]formamide.

What is the SMILES notation for N-[5-[[4-(1-cyclopropylindol-3-yl)-5-(1H-pyrazol-4-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]formamide?

The canonical SMILES for N-[5-[[4-(1-cyclopropylindol-3-yl)-5-(1H-pyrazol-4-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]formamide is COc1cc(N(C)CCN(C)C)c(NC=O)cc1Nc1ncc(-c2cn[nH]c2)c(-c2cn(C3CC3)c3ccccc23)n1.

What is the InChIKey of N-[5-[[4-(1-cyclopropylindol-3-yl)-5-(1H-pyrazol-4-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]formamide?

The InChIKey is NNUARSQBOWPVCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N9O2/c1-38(2)11-12-39(3)28-14-29(42-4)26(13-25(28)33-19-41)36-31-32-17-23(20-15-34-35-16-20)30(37-31)24-18-40(21-9-10-21)27-8-6-5-7-22(24)27/h5-8,13-19,21H,9-12H2,1-4H3,(H,33,41)(H,34,35)(H,32,36,37).

What are the key properties of N-[5-[[4-(1-cyclopropylindol-3-yl)-5-(1H-pyrazol-4-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]formamide?

N-[5-[[4-(1-cyclopropylindol-3-yl)-5-(1H-pyrazol-4-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]formamide has a molecular weight of 565.68 g/mol, XLogP of 5.14, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[4-(1-cyclopropylindol-3-yl)-5-(1H-pyrazol-4-yl)pyrimidin-2-yl]amino]-2-[2-(dimethylamino)ethyl-methylamino]-4-methoxyphenyl]formamide is sourced from PubChem (CID 167008657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).