2-[cyclobutyl-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]amino]ethyl dihydrogen phosphate

C29H35FN7O7P — CID 10371979

IUPAC2-[cyclobutyl-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]amino]ethyl dihydrogen phosphate
SMILESCOc1cc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2cc1OCCCN(CCOP(=O)(O)O)C1CCC1
InChIInChI=1S/C29H35FN7O7P/c1-42-25-16-23-24(17-26(25)43-11-4-9-37(22-7-3-8-22)10-12-44-45(39,40)41)31-18-32-29(23)34-27-14-21(35-36-27)15-28(38)33-20-6-2-5-19(30)13-20/h2,5-6,13-14,16-18,22H,3-4,7-12,15H2,1H3,(H,33,38)(H2,39,40,41)(H2,31,32,34,35,36)
InChIKeyAKCXOKZYTAHASR-UHFFFAOYSA-N
MW643.61 g/mol
LogP4.16
Rot. Bonds16

About 2-[cyclobutyl-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]amino]ethyl dihydrogen phosphate

2-[cyclobutyl-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]amino]ethyl dihydrogen phosphate (PubChem CID 10371979) has the molecular formula C29H35FN7O7P and a molecular weight of 643.61 g/mol. Its IUPAC name is 2-[cyclobutyl-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]amino]ethyl dihydrogen phosphate.

Molecular Properties

Compound Name2-[cyclobutyl-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]amino]ethyl dihydrogen phosphate
PubChem CID10371979
Molecular FormulaC29H35FN7O7P
Molecular Weight643.61 g/mol
Exact Mass643.23
IUPAC Name2-[cyclobutyl-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]amino]ethyl dihydrogen phosphate
SMILESCOc1cc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2cc1OCCCN(CCOP(=O)(O)O)C1CCC1
InChIInChI=1S/C29H35FN7O7P/c1-42-25-16-23-24(17-26(25)43-11-4-9-37(22-7-3-8-22)10-12-44-45(39,40)41)31-18-32-29(23)34-27-14-21(35-36-27)15-28(38)33-20-6-2-5-19(30)13-20/h2,5-6,13-14,16-18,22H,3-4,7-12,15H2,1H3,(H,33,38)(H2,39,40,41)(H2,31,32,34,35,36)
InChIKeyAKCXOKZYTAHASR-UHFFFAOYSA-N
XLogP4.16
TPSA184.05 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.61
LogP ≤ 54.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[cyclobutyl-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]amino]ethyl dihydrogen phosphate with MolForge

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Related Compounds

ditert-butyl 2-[cyclobutyl-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]amino]ethyl phosphate
CID 68662719
[cyclobutyl-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]amino] ethyl hydrogen phosphate
CID 154455992
2-[3-[[7-[3-[2,2-dimethylpropyl(ethyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide
CID 91137645
2-[3-[[7-[3-[2,2-dimethylpropyl(2-hydroxyethyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide
CID 10196720
2-[3-[[7-[3-[2,2-dimethylpropyl(ethynyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide
CID 69461840
ditert-butyl 2-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl-(2-methylpropyl)amino]ethyl phosphate
CID 68663364
2-[3-[4-[[5-[2-(2,3-difluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl-propan-2-ylamino]ethyl dihydrogen phosphate
CID 10372064
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
2-[3-[[7-[3-(2,2-ditert-butylpiperidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide
CID 173170922
2-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1,3-thiazol-2-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl-(2-methoxyethyl)amino]ethyl dihydrogen phosphate
CID 10394639
N-(3,5-difluorophenyl)-2-[3-[[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide
CID 10152799
tris[2-[ethyl-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]oxypropyl]amino]ethyl] phosphate
CID 87132733

Frequently Asked Questions

What is the IUPAC name of 2-[cyclobutyl-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]amino]ethyl dihydrogen phosphate?
The IUPAC name of 2-[cyclobutyl-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]amino]ethyl dihydrogen phosphate (CID 10371979) is 2-[cyclobutyl-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]amino]ethyl dihydrogen phosphate.
What is the SMILES notation for 2-[cyclobutyl-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]amino]ethyl dihydrogen phosphate?
The canonical SMILES for 2-[cyclobutyl-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]amino]ethyl dihydrogen phosphate is COc1cc2c(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)ncnc2cc1OCCCN(CCOP(=O)(O)O)C1CCC1.
What is the InChIKey of 2-[cyclobutyl-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]amino]ethyl dihydrogen phosphate?
The InChIKey is AKCXOKZYTAHASR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN7O7P/c1-42-25-16-23-24(17-26(25)43-11-4-9-37(22-7-3-8-22)10-12-44-45(39,40)41)31-18-32-29(23)34-27-14-21(35-36-27)15-28(38)33-20-6-2-5-19(30)13-20/h2,5-6,13-14,16-18,22H,3-4,7-12,15H2,1H3,(H,33,38)(H2,39,40,41)(H2,31,32,34,35,36).
What are the key properties of 2-[cyclobutyl-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]amino]ethyl dihydrogen phosphate?
2-[cyclobutyl-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]amino]ethyl dihydrogen phosphate has a molecular weight of 643.61 g/mol, XLogP of 4.16, 16 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[cyclobutyl-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]amino]ethyl dihydrogen phosphate is sourced from PubChem (CID 10371979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).