N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-[3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]-4-methoxybut-2-ynamide

C30H37ClN7O4P — CID 118129114

About N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-[3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]-4-methoxybut-2-ynamide

N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-[3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]-4-methoxybut-2-ynamide (PubChem CID 118129114) has the molecular formula C30H37ClN7O4P and a molecular weight of 626.10 g/mol. Its IUPAC name is N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-[3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]-4-methoxybut-2-ynamide.

Molecular Properties

• Compound Name: N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-[3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]-4-methoxybut-2-ynamide
• PubChem CID: 118129114
• Molecular Formula: C30H37ClN7O4P
• Molecular Weight: 626.10 g/mol
• Exact Mass: 625.23
• IUPAC Name: N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-[3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]-4-methoxybut-2-ynamide
• SMILES: COCC#CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n2)c(OC)cc1N1CCC(N(C)C)C1
• InChI: InChI=1S/C30H37ClN7O4P/c1-37(2)20-13-14-38(19-20)25-17-26(42-4)24(16-23(25)33-28(39)12-9-15-41-3)35-30-32-18-21(31)29(36-30)34-22-10-7-8-11-27(22)43(5,6)40/h7-8,10-11,16-18,20H,13-15,19H2,1-6H3,(H,33,39)(H2,32,34,35,36)
• InChIKey: PSHZOELYBYNXHA-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 120.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	626.10
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-[3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]-4-methoxybut-2-ynamide?

The IUPAC name of N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-[3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]-4-methoxybut-2-ynamide (CID 118129114) is N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-[3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]-4-methoxybut-2-ynamide.

What is the SMILES notation for N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-[3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]-4-methoxybut-2-ynamide?

The canonical SMILES for N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-[3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]-4-methoxybut-2-ynamide is COCC#CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3P(C)(C)=O)n2)c(OC)cc1N1CCC(N(C)C)C1.

What is the InChIKey of N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-[3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]-4-methoxybut-2-ynamide?

The InChIKey is PSHZOELYBYNXHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37ClN7O4P/c1-37(2)20-13-14-38(19-20)25-17-26(42-4)24(16-23(25)33-28(39)12-9-15-41-3)35-30-32-18-21(31)29(36-30)34-22-10-7-8-11-27(22)43(5,6)40/h7-8,10-11,16-18,20H,13-15,19H2,1-6H3,(H,33,39)(H2,32,34,35,36).

What are the key properties of N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-[3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]-4-methoxybut-2-ynamide?

N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-[3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]-4-methoxybut-2-ynamide has a molecular weight of 626.10 g/mol, XLogP of 4.60, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-2-[3-(dimethylamino)pyrrolidin-1-yl]-4-methoxyphenyl]-4-methoxybut-2-ynamide is sourced from PubChem (CID 118129114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).