propan-2-yl 4-indol-1-yl-2-[2-methoxy-4-[methyl-[[(2R)-1-methylpyrrolidin-2-yl]methyl]amino]-5-(prop-2-enoylamino)anilino]pyrimidine-5-carboxylate

C33H39N7O4 — CID 140797255

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

propan-2-yl 4-indol-1-yl-2-[2-methoxy-4-[methyl-[[(2R)-1-methylpyrrolidin-2-yl]methyl]amino]-5-(prop-2-enoylamino)anilino]pyrimidine-5-carboxylate (PubChem CID 140797255) has the molecular formula C33H39N7O4 and a molecular weight of 597.72 g/mol. Its IUPAC name is propan-2-yl 4-indol-1-yl-2-[2-methoxy-4-[methyl-[[(2R)-1-methylpyrrolidin-2-yl]methyl]amino]-5-(prop-2-enoylamino)anilino]pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 4-indol-1-yl-2-[2-methoxy-4-[methyl-[[(2R)-1-methylpyrrolidin-2-yl]methyl]amino]-5-(prop-2-enoylamino)anilino]pyrimidine-5-carboxylate
• PubChem CID: 140797255
• Molecular Formula: C33H39N7O4
• Molecular Weight: 597.72 g/mol
• Exact Mass: 597.31
• IUPAC Name: propan-2-yl 4-indol-1-yl-2-[2-methoxy-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)OC(C)C)c(-n3ccc4ccccc43)n2)c(OC)cc1N(C)C[C@H]1CCCN1C
• InChI: InChI=1S/C33H39N7O4/c1-7-30(41)35-25-17-26(29(43-6)18-28(25)39(5)20-23-12-10-15-38(23)4)36-33-34-19-24(32(42)44-21(2)3)31(37-33)40-16-14-22-11-8-9-13-27(22)40/h7-9,11,13-14,16-19,21,23H,1,10,12,15,20H2,2-6H3,(H,35,41)(H,34,36,37)/t23-/m1/s1
• InChIKey: QIQBFGLTZKXCOD-HSZRJFAPSA-N
• XLogP: 5.39
• TPSA: 113.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.72
LogP ≤ 5	5.39
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 propan-2-yl 4-indol-1-yl-2-[2-methoxy-4-[methyl-[[(2R)-1-methylpyrrolidin-2-yl]methyl]amino]-5-(prop-2-enoylamino)anilino]pyrimidine-5-carboxylate?

The IUPAC name of propan-2-yl 4-indol-1-yl-2-[2-methoxy-4-[methyl-[[(2R)-1-methylpyrrolidin-2-yl]methyl]amino]-5-(prop-2-enoylamino)anilino]pyrimidine-5-carboxylate (CID 140797255) is propan-2-yl 4-indol-1-yl-2-[2-methoxy-4-[methyl-[[(2R)-1-methylpyrrolidin-2-yl]methyl]amino]-5-(prop-2-enoylamino)anilino]pyrimidine-5-carboxylate.

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

The canonical SMILES for propan-2-yl 4-indol-1-yl-2-[2-methoxy-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)OC(C)C)c(-n3ccc4ccccc43)n2)c(OC)cc1N(C)C[C@H]1CCCN1C.

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

The InChIKey is QIQBFGLTZKXCOD-HSZRJFAPSA-N. The full InChI is InChI=1S/C33H39N7O4/c1-7-30(41)35-25-17-26(29(43-6)18-28(25)39(5)20-23-12-10-15-38(23)4)36-33-34-19-24(32(42)44-21(2)3)31(37-33)40-16-14-22-11-8-9-13-27(22)40/h7-9,11,13-14,16-19,21,23H,1,10,12,15,20H2,2-6H3,(H,35,41)(H,34,36,37)/t23-/m1/s1.

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

propan-2-yl 4-indol-1-yl-2-[2-methoxy-4-[methyl-[[(2R)-1-methylpyrrolidin-2-yl]methyl]amino]-5-(prop-2-enoylamino)anilino]pyrimidine-5-carboxylate has a molecular weight of 597.72 g/mol, XLogP of 5.39, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 4-indol-1-yl-2-[2-methoxy-4-[methyl-[[(2R)-1-methylpyrrolidin-2-yl]methyl]amino]-5-(prop-2-enoylamino)anilino]pyrimidine-5-carboxylate is sourced from PubChem (CID 140797255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).