2-[2-methoxy-4-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylic acid

C31H35N7O4 — CID 130201863

About 2-[2-methoxy-4-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylic acid

2-[2-methoxy-4-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylic acid (PubChem CID 130201863) has the molecular formula C31H35N7O4 and a molecular weight of 569.67 g/mol. Its IUPAC name is 2-[2-methoxy-4-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[2-methoxy-4-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylic acid
• PubChem CID: 130201863
• Molecular Formula: C31H35N7O4
• Molecular Weight: 569.67 g/mol
• Exact Mass: 569.28
• IUPAC Name: 2-[2-methoxy-4-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylic acid
• SMILES: C=CC(=O)Nc1cc(Nc2ncc(C(=O)O)c(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CC1CCCN1C
• InChI: InChI=1S/C31H35N7O4/c1-6-28(39)33-23-14-24(27(42-5)15-26(23)37(3)17-19-10-9-13-36(19)2)34-31-32-16-21(30(40)41)29(35-31)22-18-38(4)25-12-8-7-11-20(22)25/h6-8,11-12,14-16,18-19H,1,9-10,13,17H2,2-5H3,(H,33,39)(H,40,41)(H,32,34,35)
• InChIKey: ISGNHTTWZDKAGA-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 124.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.67
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-4-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylic acid?

The IUPAC name of 2-[2-methoxy-4-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylic acid (CID 130201863) is 2-[2-methoxy-4-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylic acid.

What is the SMILES notation for 2-[2-methoxy-4-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylic acid?

The canonical SMILES for 2-[2-methoxy-4-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylic acid is C=CC(=O)Nc1cc(Nc2ncc(C(=O)O)c(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CC1CCCN1C.

What is the InChIKey of 2-[2-methoxy-4-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylic acid?

The InChIKey is ISGNHTTWZDKAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N7O4/c1-6-28(39)33-23-14-24(27(42-5)15-26(23)37(3)17-19-10-9-13-36(19)2)34-31-32-16-21(30(40)41)29(35-31)22-18-38(4)25-12-8-7-11-20(22)25/h6-8,11-12,14-16,18-19H,1,9-10,13,17H2,2-5H3,(H,33,39)(H,40,41)(H,32,34,35).

What are the key properties of 2-[2-methoxy-4-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylic acid?

2-[2-methoxy-4-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylic acid has a molecular weight of 569.67 g/mol, XLogP of 4.74, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-methoxy-4-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 130201863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).