tert-butyl N-[1-[3-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyanilino]-3-oxoprop-1-enyl]cyclopropyl]carbamate

C30H36ClN6O5P — CID 123137418

About tert-butyl N-[1-[3-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyanilino]-3-oxoprop-1-enyl]cyclopropyl]carbamate

tert-butyl N-[1-[3-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyanilino]-3-oxoprop-1-enyl]cyclopropyl]carbamate (PubChem CID 123137418) has the molecular formula C30H36ClN6O5P and a molecular weight of 627.08 g/mol. Its IUPAC name is tert-butyl N-[1-[3-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyanilino]-3-oxoprop-1-enyl]cyclopropyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[3-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyanilino]-3-oxoprop-1-enyl]cyclopropyl]carbamate
• PubChem CID: 123137418
• Molecular Formula: C30H36ClN6O5P
• Molecular Weight: 627.08 g/mol
• Exact Mass: 626.22
• IUPAC Name: tert-butyl N-[1-[3-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyanilino]-3-oxoprop-1-enyl]cyclopropyl]carbamate
• SMILES: COc1ccc(NC(=O)C=CC2(NC(=O)OC(C)(C)C)CC2)cc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
• InChI: InChI=1S/C30H36ClN6O5P/c1-29(2,3)42-28(39)37-30(15-16-30)14-13-25(38)33-19-11-12-23(41-4)22(17-19)35-27-32-18-20(31)26(36-27)34-21-9-7-8-10-24(21)43(5,6)40/h7-14,17-18H,15-16H2,1-6H3,(H,33,38)(H,37,39)(H2,32,34,35,36)
• InChIKey: FINNZOXGXBFXQS-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 143.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.08
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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 tert-butyl N-[1-[3-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyanilino]-3-oxoprop-1-enyl]cyclopropyl]carbamate?

The IUPAC name of tert-butyl N-[1-[3-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyanilino]-3-oxoprop-1-enyl]cyclopropyl]carbamate (CID 123137418) is tert-butyl N-[1-[3-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyanilino]-3-oxoprop-1-enyl]cyclopropyl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[3-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyanilino]-3-oxoprop-1-enyl]cyclopropyl]carbamate?

The canonical SMILES for tert-butyl N-[1-[3-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyanilino]-3-oxoprop-1-enyl]cyclopropyl]carbamate is COc1ccc(NC(=O)C=CC2(NC(=O)OC(C)(C)C)CC2)cc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1.

What is the InChIKey of tert-butyl N-[1-[3-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyanilino]-3-oxoprop-1-enyl]cyclopropyl]carbamate?

The InChIKey is FINNZOXGXBFXQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36ClN6O5P/c1-29(2,3)42-28(39)37-30(15-16-30)14-13-25(38)33-19-11-12-23(41-4)22(17-19)35-27-32-18-20(31)26(36-27)34-21-9-7-8-10-24(21)43(5,6)40/h7-14,17-18H,15-16H2,1-6H3,(H,33,38)(H,37,39)(H2,32,34,35,36).

What are the key properties of tert-butyl N-[1-[3-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyanilino]-3-oxoprop-1-enyl]cyclopropyl]carbamate?

tert-butyl N-[1-[3-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyanilino]-3-oxoprop-1-enyl]cyclopropyl]carbamate has a molecular weight of 627.08 g/mol, XLogP of 6.43, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[3-[3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-4-methoxyanilino]-3-oxoprop-1-enyl]cyclopropyl]carbamate is sourced from PubChem (CID 123137418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).