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

C32H37N7O4 — CID 118607766

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

methyl 2-[2-methoxy-4-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate (PubChem CID 118607766) has the molecular formula C32H37N7O4 and a molecular weight of 583.69 g/mol. Its IUPAC name is methyl 2-[2-methoxy-4-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[2-methoxy-4-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate
• PubChem CID: 118607766
• Molecular Formula: C32H37N7O4
• Molecular Weight: 583.69 g/mol
• Exact Mass: 583.29
• IUPAC Name: methyl 2-[2-methoxy-4-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate
• SMILES: C=CC(=O)Nc1cc(Nc2ncc(C(=O)OC)c(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)CC1CCCN1C
• InChI: InChI=1S/C32H37N7O4/c1-7-29(40)34-24-15-25(28(42-5)16-27(24)38(3)18-20-11-10-14-37(20)2)35-32-33-17-22(31(41)43-6)30(36-32)23-19-39(4)26-13-9-8-12-21(23)26/h7-9,12-13,15-17,19-20H,1,10-11,14,18H2,2-6H3,(H,34,40)(H,33,35,36)
• InChIKey: GOWRIIAEBKTUPA-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 113.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.69
LogP ≤ 5	4.83
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 methyl 2-[2-methoxy-4-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate?

The IUPAC name of methyl 2-[2-methoxy-4-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate (CID 118607766) is methyl 2-[2-methoxy-4-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate.

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

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

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

The InChIKey is GOWRIIAEBKTUPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N7O4/c1-7-29(40)34-24-15-25(28(42-5)16-27(24)38(3)18-20-11-10-14-37(20)2)35-32-33-17-22(31(41)43-6)30(36-32)23-19-39(4)26-13-9-8-12-21(23)26/h7-9,12-13,15-17,19-20H,1,10-11,14,18H2,2-6H3,(H,34,40)(H,33,35,36).

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

methyl 2-[2-methoxy-4-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate has a molecular weight of 583.69 g/mol, XLogP of 4.83, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-methoxy-4-[methyl-[(1-methylpyrrolidin-2-yl)methyl]amino]-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate is sourced from PubChem (CID 118607766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).