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

C33H39N7O3 — CID 130208468

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

ethyl 4-(1-methylindol-3-yl)-2-[2-methyl-4-[methyl-[[(2R)-1-methylpyrrolidin-2-yl]methyl]amino]-5-(prop-2-enoylamino)anilino]pyrimidine-5-carboxylate (PubChem CID 130208468) has the molecular formula C33H39N7O3 and a molecular weight of 581.72 g/mol. Its IUPAC name is ethyl 4-(1-methylindol-3-yl)-2-[2-methyl-4-[methyl-[[(2R)-1-methylpyrrolidin-2-yl]methyl]amino]-5-(prop-2-enoylamino)anilino]pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-(1-methylindol-3-yl)-2-[2-methyl-4-[methyl-[[(2R)-1-methylpyrrolidin-2-yl]methyl]amino]-5-(prop-2-enoylamino)anilino]pyrimidine-5-carboxylate
• PubChem CID: 130208468
• Molecular Formula: C33H39N7O3
• Molecular Weight: 581.72 g/mol
• Exact Mass: 581.31
• IUPAC Name: ethyl 4-(1-methylindol-3-yl)-2-[2-methyl-4-[methyl-[[(2R)-1-methylpyrrolidin-2-yl]methyl]amino]-5-(prop-2-enoylamino)anilino]pyrimidine-5-carboxylate
• SMILES: C=CC(=O)Nc1cc(Nc2ncc(C(=O)OCC)c(-c3cn(C)c4ccccc34)n2)c(C)cc1N(C)C[C@H]1CCCN1C
• InChI: InChI=1S/C33H39N7O3/c1-7-30(41)35-27-17-26(21(3)16-29(27)39(5)19-22-12-11-15-38(22)4)36-33-34-18-24(32(42)43-8-2)31(37-33)25-20-40(6)28-14-10-9-13-23(25)28/h7,9-10,13-14,16-18,20,22H,1,8,11-12,15,19H2,2-6H3,(H,35,41)(H,34,36,37)/t22-/m1/s1
• InChIKey: JPGOJJLTKHEIJG-JOCHJYFZSA-N
• XLogP: 5.52
• TPSA: 104.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.72
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of ethyl 4-(1-methylindol-3-yl)-2-[2-methyl-4-[methyl-[[(2R)-1-methylpyrrolidin-2-yl]methyl]amino]-5-(prop-2-enoylamino)anilino]pyrimidine-5-carboxylate (CID 130208468) is ethyl 4-(1-methylindol-3-yl)-2-[2-methyl-4-[methyl-[[(2R)-1-methylpyrrolidin-2-yl]methyl]amino]-5-(prop-2-enoylamino)anilino]pyrimidine-5-carboxylate.

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

The canonical SMILES for ethyl 4-(1-methylindol-3-yl)-2-[2-methyl-4-[methyl-[[(2R)-1-methylpyrrolidin-2-yl]methyl]amino]-5-(prop-2-enoylamino)anilino]pyrimidine-5-carboxylate is C=CC(=O)Nc1cc(Nc2ncc(C(=O)OCC)c(-c3cn(C)c4ccccc34)n2)c(C)cc1N(C)C[C@H]1CCCN1C.

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

The InChIKey is JPGOJJLTKHEIJG-JOCHJYFZSA-N. The full InChI is InChI=1S/C33H39N7O3/c1-7-30(41)35-27-17-26(21(3)16-29(27)39(5)19-22-12-11-15-38(22)4)36-33-34-18-24(32(42)43-8-2)31(37-33)25-20-40(6)28-14-10-9-13-23(25)28/h7,9-10,13-14,16-18,20,22H,1,8,11-12,15,19H2,2-6H3,(H,35,41)(H,34,36,37)/t22-/m1/s1.

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

ethyl 4-(1-methylindol-3-yl)-2-[2-methyl-4-[methyl-[[(2R)-1-methylpyrrolidin-2-yl]methyl]amino]-5-(prop-2-enoylamino)anilino]pyrimidine-5-carboxylate has a molecular weight of 581.72 g/mol, XLogP of 5.52, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-(1-methylindol-3-yl)-2-[2-methyl-4-[methyl-[[(2R)-1-methylpyrrolidin-2-yl]methyl]amino]-5-(prop-2-enoylamino)anilino]pyrimidine-5-carboxylate is sourced from PubChem (CID 130208468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).