5-fluoro-N-[(3-fluoro-4-methoxyphenyl)-(1H-pyrazol-4-yl)methyl]-2-(2-methoxyethylamino)quinazoline-7-carboxamide

C23H22F2N6O3 — CID 123223901

IUPAC5-fluoro-N-[(3-fluoro-4-methoxyphenyl)-(1H-pyrazol-4-yl)methyl]-2-(2-methoxyethylamino)quinazoline-7-carboxamide
SMILESCOCCNc1ncc2c(F)cc(C(=O)NC(c3cn[nH]c3)c3ccc(OC)c(F)c3)cc2n1
InChIInChI=1S/C23H22F2N6O3/c1-33-6-5-26-23-27-12-16-17(24)8-14(9-19(16)30-23)22(32)31-21(15-10-28-29-11-15)13-3-4-20(34-2)18(25)7-13/h3-4,7-12,21H,5-6H2,1-2H3,(H,28,29)(H,31,32)(H,26,27,30)
InChIKeyJTCCXRVYOLPFGT-UHFFFAOYSA-N
MW468.46 g/mol
LogP3.22
Rot. Bonds9

About 5-fluoro-N-[(3-fluoro-4-methoxyphenyl)-(1H-pyrazol-4-yl)methyl]-2-(2-methoxyethylamino)quinazoline-7-carboxamide

5-fluoro-N-[(3-fluoro-4-methoxyphenyl)-(1H-pyrazol-4-yl)methyl]-2-(2-methoxyethylamino)quinazoline-7-carboxamide (PubChem CID 123223901) has the molecular formula C23H22F2N6O3 and a molecular weight of 468.46 g/mol. Its IUPAC name is 5-fluoro-N-[(3-fluoro-4-methoxyphenyl)-(1H-pyrazol-4-yl)methyl]-2-(2-methoxyethylamino)quinazoline-7-carboxamide.

Molecular Properties

Compound Name5-fluoro-N-[(3-fluoro-4-methoxyphenyl)-(1H-pyrazol-4-yl)methyl]-2-(2-methoxyethylamino)quinazoline-7-carboxamide
PubChem CID123223901
Molecular FormulaC23H22F2N6O3
Molecular Weight468.46 g/mol
Exact Mass468.17
IUPAC Name5-fluoro-N-[(3-fluoro-4-methoxyphenyl)-(1H-pyrazol-4-yl)methyl]-2-(2-methoxyethylamino)quinazoline-7-carboxamide
SMILESCOCCNc1ncc2c(F)cc(C(=O)NC(c3cn[nH]c3)c3ccc(OC)c(F)c3)cc2n1
InChIInChI=1S/C23H22F2N6O3/c1-33-6-5-26-23-27-12-16-17(24)8-14(9-19(16)30-23)22(32)31-21(15-10-28-29-11-15)13-3-4-20(34-2)18(25)7-13/h3-4,7-12,21H,5-6H2,1-2H3,(H,28,29)(H,31,32)(H,26,27,30)
InChIKeyJTCCXRVYOLPFGT-UHFFFAOYSA-N
XLogP3.22
TPSA114.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.46
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-N-[(3-fluoro-4-methoxyphenyl)-(5-methyl-1H-pyrazol-4-yl)methyl]-2-(1,1,1-trifluoropropan-2-ylamino)quinazoline-7-carboxamide
CID 71247484
2-(cyclohexylamino)-5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]quinazoline-7-carboxamide
CID 71250370
5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-(1,1,1-trifluoropropan-2-ylamino)quinazoline-7-carboxamide
CID 71250319
2-amino-5-fluoro-N-[(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]quinazoline-7-carboxamide
CID 123330814
5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-[(2-methylpyrazol-3-yl)amino]quinazoline-7-carboxamide
CID 71247678
5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(3-fluorooxan-4-yl)amino]quinazoline-7-carboxamide
CID 71247429
N-[1-(3-fluoro-4-methoxyphenyl)ethyl]-3,4,5-trimethoxybenzamide
CID 46655748
2-[(1,3-dimethylpyrazol-4-yl)amino]-N-[(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]quinazoline-7-carboxamide
CID 78046397
2-[(1,3-dimethylpyrazol-4-yl)amino]-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]quinazoline-7-carboxamide
CID 71247446
N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(3-hydroxycyclobutyl)methyl]quinazoline-7-carboxamide
CID 147374846
2-(3-fluoro-4-methoxyphenyl)-N-[1-(1H-pyrazol-4-yl)ethyl]acetamide
CID 103856029
N-[(1S)-1-(3-fluoro-4-methoxyphenyl)ethyl]-2H-benzotriazole-5-carboxamide
CID 39968315

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[(3-fluoro-4-methoxyphenyl)-(1H-pyrazol-4-yl)methyl]-2-(2-methoxyethylamino)quinazoline-7-carboxamide?
The IUPAC name of 5-fluoro-N-[(3-fluoro-4-methoxyphenyl)-(1H-pyrazol-4-yl)methyl]-2-(2-methoxyethylamino)quinazoline-7-carboxamide (CID 123223901) is 5-fluoro-N-[(3-fluoro-4-methoxyphenyl)-(1H-pyrazol-4-yl)methyl]-2-(2-methoxyethylamino)quinazoline-7-carboxamide.
What is the SMILES notation for 5-fluoro-N-[(3-fluoro-4-methoxyphenyl)-(1H-pyrazol-4-yl)methyl]-2-(2-methoxyethylamino)quinazoline-7-carboxamide?
The canonical SMILES for 5-fluoro-N-[(3-fluoro-4-methoxyphenyl)-(1H-pyrazol-4-yl)methyl]-2-(2-methoxyethylamino)quinazoline-7-carboxamide is COCCNc1ncc2c(F)cc(C(=O)NC(c3cn[nH]c3)c3ccc(OC)c(F)c3)cc2n1.
What is the InChIKey of 5-fluoro-N-[(3-fluoro-4-methoxyphenyl)-(1H-pyrazol-4-yl)methyl]-2-(2-methoxyethylamino)quinazoline-7-carboxamide?
The InChIKey is JTCCXRVYOLPFGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N6O3/c1-33-6-5-26-23-27-12-16-17(24)8-14(9-19(16)30-23)22(32)31-21(15-10-28-29-11-15)13-3-4-20(34-2)18(25)7-13/h3-4,7-12,21H,5-6H2,1-2H3,(H,28,29)(H,31,32)(H,26,27,30).
What are the key properties of 5-fluoro-N-[(3-fluoro-4-methoxyphenyl)-(1H-pyrazol-4-yl)methyl]-2-(2-methoxyethylamino)quinazoline-7-carboxamide?
5-fluoro-N-[(3-fluoro-4-methoxyphenyl)-(1H-pyrazol-4-yl)methyl]-2-(2-methoxyethylamino)quinazoline-7-carboxamide has a molecular weight of 468.46 g/mol, XLogP of 3.22, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[(3-fluoro-4-methoxyphenyl)-(1H-pyrazol-4-yl)methyl]-2-(2-methoxyethylamino)quinazoline-7-carboxamide is sourced from PubChem (CID 123223901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).