2-[cyclopentyl-[3-[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]oxypropyl]amino]ethyl dihydrogen phosphate

C29H34F2N7O6P — CID 10009384

About 2-[cyclopentyl-[3-[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]oxypropyl]amino]ethyl dihydrogen phosphate

2-[cyclopentyl-[3-[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]oxypropyl]amino]ethyl dihydrogen phosphate (PubChem CID 10009384) has the molecular formula C29H34F2N7O6P and a molecular weight of 645.60 g/mol. Its IUPAC name is 2-[cyclopentyl-[3-[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]oxypropyl]amino]ethyl dihydrogen phosphate.

Molecular Properties

• Compound Name: 2-[cyclopentyl-[3-[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]oxypropyl]amino]ethyl dihydrogen phosphate
• PubChem CID: 10009384
• Molecular Formula: C29H34F2N7O6P
• Molecular Weight: 645.60 g/mol
• Exact Mass: 645.23
• IUPAC Name: 2-[cyclopentyl-[3-[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]oxypropyl]amino]ethyl dihydrogen phosphate
• SMILES: O=C(Cc1cc(Nc2ncnc3cc(OCCCN(CCOP(=O)(O)O)C4CCCC4)ccc23)n[nH]1)Nc1cccc(F)c1F
• InChI: InChI=1S/C29H34F2N7O6P/c30-23-7-3-8-24(28(23)31)34-27(39)16-19-15-26(37-36-19)35-29-22-10-9-21(17-25(22)32-18-33-29)43-13-4-11-38(20-5-1-2-6-20)12-14-44-45(40,41)42/h3,7-10,15,17-18,20H,1-2,4-6,11-14,16H2,(H,34,39)(H2,40,41,42)(H2,32,33,35,36,37)
• InChIKey: MESDAXRXXVEYPS-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 174.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	645.60
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[cyclopentyl-[3-[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]oxypropyl]amino]ethyl dihydrogen phosphate?

The IUPAC name of 2-[cyclopentyl-[3-[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]oxypropyl]amino]ethyl dihydrogen phosphate (CID 10009384) is 2-[cyclopentyl-[3-[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]oxypropyl]amino]ethyl dihydrogen phosphate.

What is the SMILES notation for 2-[cyclopentyl-[3-[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]oxypropyl]amino]ethyl dihydrogen phosphate?

The canonical SMILES for 2-[cyclopentyl-[3-[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]oxypropyl]amino]ethyl dihydrogen phosphate is O=C(Cc1cc(Nc2ncnc3cc(OCCCN(CCOP(=O)(O)O)C4CCCC4)ccc23)n[nH]1)Nc1cccc(F)c1F.

What is the InChIKey of 2-[cyclopentyl-[3-[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]oxypropyl]amino]ethyl dihydrogen phosphate?

The InChIKey is MESDAXRXXVEYPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F2N7O6P/c30-23-7-3-8-24(28(23)31)34-27(39)16-19-15-26(37-36-19)35-29-22-10-9-21(17-25(22)32-18-33-29)43-13-4-11-38(20-5-1-2-6-20)12-14-44-45(40,41)42/h3,7-10,15,17-18,20H,1-2,4-6,11-14,16H2,(H,34,39)(H2,40,41,42)(H2,32,33,35,36,37).

What are the key properties of 2-[cyclopentyl-[3-[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]oxypropyl]amino]ethyl dihydrogen phosphate?

2-[cyclopentyl-[3-[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]oxypropyl]amino]ethyl dihydrogen phosphate has a molecular weight of 645.60 g/mol, XLogP of 4.68, 15 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[cyclopentyl-[3-[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]oxypropyl]amino]ethyl dihydrogen phosphate is sourced from PubChem (CID 10009384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).