N-[5-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-2-[9-(dimethylamino)-3-azaspiro[5.5]undecan-3-yl]-4-methoxyphenyl]prop-2-enamide

C34H45ClN7O2P — CID 155184002

About N-[5-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-2-[9-(dimethylamino)-3-azaspiro[5.5]undecan-3-yl]-4-methoxyphenyl]prop-2-enamide

N-[5-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-2-[9-(dimethylamino)-3-azaspiro[5.5]undecan-3-yl]-4-methoxyphenyl]prop-2-enamide (PubChem CID 155184002) has the molecular formula C34H45ClN7O2P and a molecular weight of 650.21 g/mol. Its IUPAC name is N-[5-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-2-[9-(dimethylamino)-3-azaspiro[5.5]undecan-3-yl]-4-methoxyphenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[5-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-2-[9-(dimethylamino)-3-azaspiro[5.5]undecan-3-yl]-4-methoxyphenyl]prop-2-enamide
• PubChem CID: 155184002
• Molecular Formula: C34H45ClN7O2P
• Molecular Weight: 650.21 g/mol
• Exact Mass: 649.31
• IUPAC Name: N-[5-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-2-[9-(dimethylamino)-3-azaspiro[5.5]undecan-3-yl]-4-methoxyphenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3P(C)C)n2)c(OC)cc1N1CCC2(CCC(N(C)C)CC2)CC1
• InChI: InChI=1S/C34H45ClN7O2P/c1-7-31(43)37-26-20-27(39-33-36-22-24(35)32(40-33)38-25-10-8-9-11-30(25)45(5)6)29(44-4)21-28(26)42-18-16-34(17-19-42)14-12-23(13-15-34)41(2)3/h7-11,20-23H,1,12-19H2,2-6H3,(H,37,43)(H2,36,38,39,40)
• InChIKey: XBMDWYORMKYMBC-UHFFFAOYSA-N
• XLogP: 7.21
• TPSA: 94.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.21
LogP ≤ 5	7.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-2-[9-(dimethylamino)-3-azaspiro[5.5]undecan-3-yl]-4-methoxyphenyl]prop-2-enamide?

The IUPAC name of N-[5-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-2-[9-(dimethylamino)-3-azaspiro[5.5]undecan-3-yl]-4-methoxyphenyl]prop-2-enamide (CID 155184002) is N-[5-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-2-[9-(dimethylamino)-3-azaspiro[5.5]undecan-3-yl]-4-methoxyphenyl]prop-2-enamide.

What is the SMILES notation for N-[5-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-2-[9-(dimethylamino)-3-azaspiro[5.5]undecan-3-yl]-4-methoxyphenyl]prop-2-enamide?

The canonical SMILES for N-[5-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-2-[9-(dimethylamino)-3-azaspiro[5.5]undecan-3-yl]-4-methoxyphenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3P(C)C)n2)c(OC)cc1N1CCC2(CCC(N(C)C)CC2)CC1.

What is the InChIKey of N-[5-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-2-[9-(dimethylamino)-3-azaspiro[5.5]undecan-3-yl]-4-methoxyphenyl]prop-2-enamide?

The InChIKey is XBMDWYORMKYMBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45ClN7O2P/c1-7-31(43)37-26-20-27(39-33-36-22-24(35)32(40-33)38-25-10-8-9-11-30(25)45(5)6)29(44-4)21-28(26)42-18-16-34(17-19-42)14-12-23(13-15-34)41(2)3/h7-11,20-23H,1,12-19H2,2-6H3,(H,37,43)(H2,36,38,39,40).

What are the key properties of N-[5-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-2-[9-(dimethylamino)-3-azaspiro[5.5]undecan-3-yl]-4-methoxyphenyl]prop-2-enamide?

N-[5-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-2-[9-(dimethylamino)-3-azaspiro[5.5]undecan-3-yl]-4-methoxyphenyl]prop-2-enamide has a molecular weight of 650.21 g/mol, XLogP of 7.21, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[5-chloro-4-(2-dimethylphosphanylanilino)pyrimidin-2-yl]amino]-2-[9-(dimethylamino)-3-azaspiro[5.5]undecan-3-yl]-4-methoxyphenyl]prop-2-enamide is sourced from PubChem (CID 155184002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).