5-fluoro-N-[(4-methoxy-2-pyridinyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide

C25H26FN7O3 — CID 71250343

IUPAC5-fluoro-N-[(4-methoxy-2-pyridinyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide
SMILESCOc1ccnc(C(NC(=O)c2cc(F)c3cnc(NC4CCOCC4)nc3c2)c2cnn(C)c2)c1
InChIInChI=1S/C25H26FN7O3/c1-33-14-16(12-29-33)23(22-11-18(35-2)3-6-27-22)32-24(34)15-9-20(26)19-13-28-25(31-21(19)10-15)30-17-4-7-36-8-5-17/h3,6,9-14,17,23H,4-5,7-8H2,1-2H3,(H,32,34)(H,28,30,31)
InChIKeyCSDQFRNGMDCUPO-UHFFFAOYSA-N
MW491.53 g/mol
LogP3.02
Rot. Bonds7

About 5-fluoro-N-[(4-methoxy-2-pyridinyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide

5-fluoro-N-[(4-methoxy-2-pyridinyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide (PubChem CID 71250343) has the molecular formula C25H26FN7O3 and a molecular weight of 491.53 g/mol. Its IUPAC name is 5-fluoro-N-[(4-methoxy-2-pyridinyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide.

Molecular Properties

Compound Name5-fluoro-N-[(4-methoxy-2-pyridinyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide
PubChem CID71250343
Molecular FormulaC25H26FN7O3
Molecular Weight491.53 g/mol
Exact Mass491.21
IUPAC Name5-fluoro-N-[(4-methoxy-2-pyridinyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide
SMILESCOc1ccnc(C(NC(=O)c2cc(F)c3cnc(NC4CCOCC4)nc3c2)c2cnn(C)c2)c1
InChIInChI=1S/C25H26FN7O3/c1-33-14-16(12-29-33)23(22-11-18(35-2)3-6-27-22)32-24(34)15-9-20(26)19-13-28-25(31-21(19)10-15)30-17-4-7-36-8-5-17/h3,6,9-14,17,23H,4-5,7-8H2,1-2H3,(H,32,34)(H,28,30,31)
InChIKeyCSDQFRNGMDCUPO-UHFFFAOYSA-N
XLogP3.02
TPSA116.08 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.53
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

5-fluoro-N-[(4-methoxy-2-pyridinyl)-(5-methyl-1H-pyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide
CID 71247716
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-[(3-fluorooxan-4-yl)amino]quinazoline-7-carboxamide
CID 71247429
N-[(S)-(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide
CID 71528855
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
3-[4-(difluoromethoxy)phenyl]-3-(1-methylpyrazol-4-yl)-1-[2-(oxan-4-ylamino)quinazolin-7-yl]propan-1-one
CID 158721596
N-[(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-3-(oxan-4-ylamino)isoquinoline-6-carboxamide
CID 123751023
5-fluoro-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylimidazol-2-yl)methyl]-2-[(2-methylpyrazol-3-yl)amino]quinazoline-7-carboxamide
CID 71247678
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-methylphenyl)-(1-methylpyrazol-4-yl)methyl]-7-[[(3S)-oxolan-3-yl]amino]-1,6-naphthyridine-2-carboxamide
CID 121474062

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[(4-methoxy-2-pyridinyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide?
The IUPAC name of 5-fluoro-N-[(4-methoxy-2-pyridinyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide (CID 71250343) is 5-fluoro-N-[(4-methoxy-2-pyridinyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide.
What is the SMILES notation for 5-fluoro-N-[(4-methoxy-2-pyridinyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide?
The canonical SMILES for 5-fluoro-N-[(4-methoxy-2-pyridinyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide is COc1ccnc(C(NC(=O)c2cc(F)c3cnc(NC4CCOCC4)nc3c2)c2cnn(C)c2)c1.
What is the InChIKey of 5-fluoro-N-[(4-methoxy-2-pyridinyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide?
The InChIKey is CSDQFRNGMDCUPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN7O3/c1-33-14-16(12-29-33)23(22-11-18(35-2)3-6-27-22)32-24(34)15-9-20(26)19-13-28-25(31-21(19)10-15)30-17-4-7-36-8-5-17/h3,6,9-14,17,23H,4-5,7-8H2,1-2H3,(H,32,34)(H,28,30,31).
What are the key properties of 5-fluoro-N-[(4-methoxy-2-pyridinyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide?
5-fluoro-N-[(4-methoxy-2-pyridinyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide has a molecular weight of 491.53 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[(4-methoxy-2-pyridinyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide is sourced from PubChem (CID 71250343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).