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

C33H39N7O4 — CID 140797253

About propan-2-yl 4-(1H-indol-3-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-(1H-indol-3-yl)-2-[2-methoxy-4-[methyl-[[(2R)-1-methylpyrrolidin-2-yl]methyl]amino]-5-(prop-2-enoylamino)anilino]pyrimidine-5-carboxylate (PubChem CID 140797253) has the molecular formula C33H39N7O4 and a molecular weight of 597.72 g/mol. Its IUPAC name is propan-2-yl 4-(1H-indol-3-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-(1H-indol-3-yl)-2-[2-methoxy-4-[methyl-[[(2R)-1-methylpyrrolidin-2-yl]methyl]amino]-5-(prop-2-enoylamino)anilino]pyrimidine-5-carboxylate
• PubChem CID: 140797253
• Molecular Formula: C33H39N7O4
• Molecular Weight: 597.72 g/mol
• Exact Mass: 597.31
• IUPAC Name: propan-2-yl 4-(1H-indol-3-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(-c3c[nH]c4ccccc34)n2)c(OC)cc1N(C)C[C@H]1CCCN1C
• InChI: InChI=1S/C33H39N7O4/c1-7-30(41)36-26-15-27(29(43-6)16-28(26)40(5)19-21-11-10-14-39(21)4)37-33-35-18-24(32(42)44-20(2)3)31(38-33)23-17-34-25-13-9-8-12-22(23)25/h7-9,12-13,15-18,20-21,34H,1,10-11,14,19H2,2-6H3,(H,36,41)(H,35,37,38)/t21-/m1/s1
• InChIKey: DQIRQCGGCGXFTQ-OAQYLSRUSA-N
• XLogP: 5.60
• TPSA: 124.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.72
LogP ≤ 5	5.60
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 propan-2-yl 4-(1H-indol-3-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-(1H-indol-3-yl)-2-[2-methoxy-4-[methyl-[[(2R)-1-methylpyrrolidin-2-yl]methyl]amino]-5-(prop-2-enoylamino)anilino]pyrimidine-5-carboxylate (CID 140797253) is propan-2-yl 4-(1H-indol-3-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-(1H-indol-3-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-(1H-indol-3-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(-c3c[nH]c4ccccc34)n2)c(OC)cc1N(C)C[C@H]1CCCN1C.

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

The InChIKey is DQIRQCGGCGXFTQ-OAQYLSRUSA-N. The full InChI is InChI=1S/C33H39N7O4/c1-7-30(41)36-26-15-27(29(43-6)16-28(26)40(5)19-21-11-10-14-39(21)4)37-33-35-18-24(32(42)44-20(2)3)31(38-33)23-17-34-25-13-9-8-12-22(23)25/h7-9,12-13,15-18,20-21,34H,1,10-11,14,19H2,2-6H3,(H,36,41)(H,35,37,38)/t21-/m1/s1.

What are the key properties of propan-2-yl 4-(1H-indol-3-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-(1H-indol-3-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 5.60, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 4-(1H-indol-3-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 140797253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).