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

C30H37N7O2 — CID 130208414

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

propan-2-yl 2-[5-amino-2-methyl-4-[methyl-[[(2R)-1-methylpyrrolidin-2-yl]methyl]amino]anilino]-4-(1H-indol-3-yl)pyrimidine-5-carboxylate (PubChem CID 130208414) has the molecular formula C30H37N7O2 and a molecular weight of 527.67 g/mol. Its IUPAC name is propan-2-yl 2-[5-amino-2-methyl-4-[methyl-[[(2R)-1-methylpyrrolidin-2-yl]methyl]amino]anilino]-4-(1H-indol-3-yl)pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 2-[5-amino-2-methyl-4-[methyl-[[(2R)-1-methylpyrrolidin-2-yl]methyl]amino]anilino]-4-(1H-indol-3-yl)pyrimidine-5-carboxylate
• PubChem CID: 130208414
• Molecular Formula: C30H37N7O2
• Molecular Weight: 527.67 g/mol
• Exact Mass: 527.30
• IUPAC Name: propan-2-yl 2-[5-amino-2-methyl-4-[methyl-[[(2R)-1-methylpyrrolidin-2-yl]methyl]amino]anilino]-4-(1H-indol-3-yl)pyrimidine-5-carboxylate
• SMILES: Cc1cc(N(C)C[C@H]2CCCN2C)c(N)cc1Nc1ncc(C(=O)OC(C)C)c(-c2c[nH]c3ccccc23)n1
• InChI: InChI=1S/C30H37N7O2/c1-18(2)39-29(38)23-16-33-30(35-28(23)22-15-32-25-11-7-6-10-21(22)25)34-26-14-24(31)27(13-19(26)3)37(5)17-20-9-8-12-36(20)4/h6-7,10-11,13-16,18,20,32H,8-9,12,17,31H2,1-5H3,(H,33,34,35)/t20-/m1/s1
• InChIKey: OSBQDVBZJJVKMP-HXUWFJFHSA-N
• XLogP: 5.35
• TPSA: 112.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.67
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of propan-2-yl 2-[5-amino-2-methyl-4-[methyl-[[(2R)-1-methylpyrrolidin-2-yl]methyl]amino]anilino]-4-(1H-indol-3-yl)pyrimidine-5-carboxylate (CID 130208414) is propan-2-yl 2-[5-amino-2-methyl-4-[methyl-[[(2R)-1-methylpyrrolidin-2-yl]methyl]amino]anilino]-4-(1H-indol-3-yl)pyrimidine-5-carboxylate.

What is the SMILES notation for propan-2-yl 2-[5-amino-2-methyl-4-[methyl-[[(2R)-1-methylpyrrolidin-2-yl]methyl]amino]anilino]-4-(1H-indol-3-yl)pyrimidine-5-carboxylate?

The canonical SMILES for propan-2-yl 2-[5-amino-2-methyl-4-[methyl-[[(2R)-1-methylpyrrolidin-2-yl]methyl]amino]anilino]-4-(1H-indol-3-yl)pyrimidine-5-carboxylate is Cc1cc(N(C)C[C@H]2CCCN2C)c(N)cc1Nc1ncc(C(=O)OC(C)C)c(-c2c[nH]c3ccccc23)n1.

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

The InChIKey is OSBQDVBZJJVKMP-HXUWFJFHSA-N. The full InChI is InChI=1S/C30H37N7O2/c1-18(2)39-29(38)23-16-33-30(35-28(23)22-15-32-25-11-7-6-10-21(22)25)34-26-14-24(31)27(13-19(26)3)37(5)17-20-9-8-12-36(20)4/h6-7,10-11,13-16,18,20,32H,8-9,12,17,31H2,1-5H3,(H,33,34,35)/t20-/m1/s1.

What are the key properties of propan-2-yl 2-[5-amino-2-methyl-4-[methyl-[[(2R)-1-methylpyrrolidin-2-yl]methyl]amino]anilino]-4-(1H-indol-3-yl)pyrimidine-5-carboxylate?

propan-2-yl 2-[5-amino-2-methyl-4-[methyl-[[(2R)-1-methylpyrrolidin-2-yl]methyl]amino]anilino]-4-(1H-indol-3-yl)pyrimidine-5-carboxylate has a molecular weight of 527.67 g/mol, XLogP of 5.35, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[5-amino-2-methyl-4-[methyl-[[(2R)-1-methylpyrrolidin-2-yl]methyl]amino]anilino]-4-(1H-indol-3-yl)pyrimidine-5-carboxylate is sourced from PubChem (CID 130208414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).