Propan-2-yl 2-[4-[1-azabicyclo[2.2.2]octan-3-yl(methyl)amino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate

C₃₅H₄₁N₇O₄ — CID 155324257

About Propan-2-yl 2-[4-[1-azabicyclo[2.2.2]octan-3-yl(methyl)amino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate

Propan-2-yl 2-[4-[1-azabicyclo[2.2.2]octan-3-yl(methyl)amino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate (PubChem CID 155324257) has the molecular formula C₃₅H₄₁N₇O₄ and a molecular weight of 623.76 g/mol. Its IUPAC name is propan-2-yl 2-[4-[1-azabicyclo[2.2.2]octan-3-yl(methyl)amino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: Propan-2-yl 2-[4-[1-azabicyclo[2.2.2]octan-3-yl(methyl)amino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate
• PubChem CID: 155324257
• Molecular Formula: C₃₅H₄₁N₇O₄
• Molecular Weight: 623.76 g/mol
• Exact Mass: 623.32
• IUPAC Name: propan-2-yl 2-[4-[1-azabicyclo[2.2.2]octan-3-yl(methyl)amino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate
• SMILES: C=CC(=O)Nc1cc(Nc2ncc(C(=O)OC(C)C)c(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)C1CN2CCC1CC2
• InChI: InChI=1S/C35H41N7O4/c1-7-32(43)37-26-16-27(31(45-6)17-29(26)41(5)30-20-42-14-12-22(30)13-15-42)38-35-36-18-24(34(44)46-21(2)3)33(39-35)25-19-40(4)28-11-9-8-10-23(25)28/h7-11,16-19,21-22,30H,1,12-15,20H2,2-6H3,(H,37,43)(H,36,38,39)
• InChIKey: SRBLSXFYVPZUIM-UHFFFAOYSA-N
• XLogP: 5.61
• TPSA: 113.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.76
LogP ≤ 5	5.61
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 2-[4-[1-azabicyclo[2.2.2]octan-3-yl(methyl)amino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate?

The IUPAC name of Propan-2-yl 2-[4-[1-azabicyclo[2.2.2]octan-3-yl(methyl)amino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate (CID 155324257) is propan-2-yl 2-[4-[1-azabicyclo[2.2.2]octan-3-yl(methyl)amino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate.

What is the SMILES notation for Propan-2-yl 2-[4-[1-azabicyclo[2.2.2]octan-3-yl(methyl)amino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate?

The canonical SMILES for Propan-2-yl 2-[4-[1-azabicyclo[2.2.2]octan-3-yl(methyl)amino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate is C=CC(=O)Nc1cc(Nc2ncc(C(=O)OC(C)C)c(-c3cn(C)c4ccccc34)n2)c(OC)cc1N(C)C1CN2CCC1CC2.

What is the InChIKey of Propan-2-yl 2-[4-[1-azabicyclo[2.2.2]octan-3-yl(methyl)amino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate?

The InChIKey is SRBLSXFYVPZUIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N7O4/c1-7-32(43)37-26-16-27(31(45-6)17-29(26)41(5)30-20-42-14-12-22(30)13-15-42)38-35-36-18-24(34(44)46-21(2)3)33(39-35)25-19-40(4)28-11-9-8-10-23(25)28/h7-11,16-19,21-22,30H,1,12-15,20H2,2-6H3,(H,37,43)(H,36,38,39).

What are the key properties of Propan-2-yl 2-[4-[1-azabicyclo[2.2.2]octan-3-yl(methyl)amino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate?

Propan-2-yl 2-[4-[1-azabicyclo[2.2.2]octan-3-yl(methyl)amino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate has a molecular weight of 623.76 g/mol, XLogP of 5.61, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for Propan-2-yl 2-[4-[1-azabicyclo[2.2.2]octan-3-yl(methyl)amino]-2-methoxy-5-(prop-2-enoylamino)anilino]-4-(1-methylindol-3-yl)pyrimidine-5-carboxylate is sourced from PubChem (CID 155324257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155324257 — identifiers, structure, computed properties (public domain)

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