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

C29H35FN7O7P — CID 154455992

IUPAC[cyclobutyl-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]amino] ethyl hydrogen phosphate
SMILESCCOP(=O)(O)ON(CCCOc1cc2ncnc(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)c2cc1OC)C1CCC1
InChIInChI=1S/C29H35FN7O7P/c1-3-43-45(39,40)44-37(22-9-5-10-22)11-6-12-42-26-17-24-23(16-25(26)41-2)29(32-18-31-24)34-27-14-21(35-36-27)15-28(38)33-20-8-4-7-19(30)13-20/h4,7-8,13-14,16-18,22H,3,5-6,9-12,15H2,1-2H3,(H,33,38)(H,39,40)(H2,31,32,34,35,36)
InChIKeyJNDPIVMMTQPZHN-UHFFFAOYSA-N
MW643.61 g/mol
LogP5.12
Rot. Bonds16

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

[cyclobutyl-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]amino] ethyl hydrogen phosphate (PubChem CID 154455992) has the molecular formula C29H35FN7O7P and a molecular weight of 643.61 g/mol. Its IUPAC name is [cyclobutyl-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]amino] ethyl hydrogen phosphate.

Molecular Properties

Compound Name[cyclobutyl-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]amino] ethyl hydrogen phosphate
PubChem CID154455992
Molecular FormulaC29H35FN7O7P
Molecular Weight643.61 g/mol
Exact Mass643.23
IUPAC Name[cyclobutyl-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]amino] ethyl hydrogen phosphate
SMILESCCOP(=O)(O)ON(CCCOc1cc2ncnc(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)c2cc1OC)C1CCC1
InChIInChI=1S/C29H35FN7O7P/c1-3-43-45(39,40)44-37(22-9-5-10-22)11-6-12-42-26-17-24-23(16-25(26)41-2)29(32-18-31-24)34-27-14-21(35-36-27)15-28(38)33-20-8-4-7-19(30)13-20/h4,7-8,13-14,16-18,22H,3,5-6,9-12,15H2,1-2H3,(H,33,38)(H,39,40)(H2,31,32,34,35,36)
InChIKeyJNDPIVMMTQPZHN-UHFFFAOYSA-N
XLogP5.12
TPSA173.05 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500643.61
LogP ≤ 55.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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

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Related Compounds

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
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
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(ethynyl)amino]propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide
CID 69461840
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
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-[[7-[3-(2,2-ditert-butylpiperidin-1-yl)propoxy]-6-methoxyquinazolin-4-yl]amino]-1H-pyrazol-5-yl]-N-(3-fluorophenyl)acetamide
CID 173170922
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
N-(3,5-difluorophenyl)-2-[3-[[6-methoxy-7-(3-pyrrolidin-1-ylpropoxy)quinazolin-4-yl]amino]-1H-pyrazol-5-yl]acetamide
CID 10152799
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
[(2S)-1-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]quinazolin-7-yl]oxypropyl]pyrrolidin-2-yl]methyl dihydrogen phosphate
CID 10008707
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

Frequently Asked Questions

What is the IUPAC name of [cyclobutyl-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]amino] ethyl hydrogen phosphate?
The IUPAC name of [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) is [cyclobutyl-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]amino] ethyl hydrogen phosphate.
What is the SMILES notation for [cyclobutyl-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]amino] ethyl hydrogen phosphate?
The canonical SMILES for [cyclobutyl-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]amino] ethyl hydrogen phosphate is CCOP(=O)(O)ON(CCCOc1cc2ncnc(Nc3cc(CC(=O)Nc4cccc(F)c4)[nH]n3)c2cc1OC)C1CCC1.
What is the InChIKey of [cyclobutyl-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]amino] ethyl hydrogen phosphate?
The InChIKey is JNDPIVMMTQPZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35FN7O7P/c1-3-43-45(39,40)44-37(22-9-5-10-22)11-6-12-42-26-17-24-23(16-25(26)41-2)29(32-18-31-24)34-27-14-21(35-36-27)15-28(38)33-20-8-4-7-19(30)13-20/h4,7-8,13-14,16-18,22H,3,5-6,9-12,15H2,1-2H3,(H,33,38)(H,39,40)(H2,31,32,34,35,36).
What are the key properties of [cyclobutyl-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]amino] ethyl hydrogen phosphate?
[cyclobutyl-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]amino] ethyl hydrogen phosphate has a molecular weight of 643.61 g/mol, XLogP of 5.12, 16 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [cyclobutyl-[3-[4-[[5-[2-(3-fluoroanilino)-2-oxoethyl]-1H-pyrazol-3-yl]amino]-6-methoxyquinazolin-7-yl]oxypropyl]amino] ethyl hydrogen phosphate is sourced from PubChem (CID 154455992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).