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

C25H26FN7O3 — CID 71250403

IUPAC5-fluoro-N-[(R)-(5-methoxy-2-pyridinyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide
SMILESCOc1ccc([C@H](NC(=O)c2cc(F)c3cnc(NC4CCOCC4)nc3c2)c2cnn(C)c2)nc1
InChIInChI=1S/C25H26FN7O3/c1-33-14-16(11-29-33)23(21-4-3-18(35-2)12-27-21)32-24(34)15-9-20(26)19-13-28-25(31-22(19)10-15)30-17-5-7-36-8-6-17/h3-4,9-14,17,23H,5-8H2,1-2H3,(H,32,34)(H,28,30,31)/t23-/m1/s1
InChIKeyGRWXYVACNOJJLZ-HSZRJFAPSA-N
MW491.53 g/mol
LogP3.02
Rot. Bonds7

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

5-fluoro-N-[(R)-(5-methoxy-2-pyridinyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide (PubChem CID 71250403) has the molecular formula C25H26FN7O3 and a molecular weight of 491.53 g/mol. Its IUPAC name is 5-fluoro-N-[(R)-(5-methoxy-2-pyridinyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide.

Molecular Properties

Compound Name5-fluoro-N-[(R)-(5-methoxy-2-pyridinyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide
PubChem CID71250403
Molecular FormulaC25H26FN7O3
Molecular Weight491.53 g/mol
Exact Mass491.21
IUPAC Name5-fluoro-N-[(R)-(5-methoxy-2-pyridinyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide
SMILESCOc1ccc([C@H](NC(=O)c2cc(F)c3cnc(NC4CCOCC4)nc3c2)c2cnn(C)c2)nc1
InChIInChI=1S/C25H26FN7O3/c1-33-14-16(11-29-33)23(21-4-3-18(35-2)12-27-21)32-24(34)15-9-20(26)19-13-28-25(31-22(19)10-15)30-17-5-7-36-8-6-17/h3-4,9-14,17,23H,5-8H2,1-2H3,(H,32,34)(H,28,30,31)/t23-/m1/s1
InChIKeyGRWXYVACNOJJLZ-HSZRJFAPSA-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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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[(R)-(5-methoxy-2-pyridinyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide?
The IUPAC name of 5-fluoro-N-[(R)-(5-methoxy-2-pyridinyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide (CID 71250403) is 5-fluoro-N-[(R)-(5-methoxy-2-pyridinyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide.
What is the SMILES notation for 5-fluoro-N-[(R)-(5-methoxy-2-pyridinyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide?
The canonical SMILES for 5-fluoro-N-[(R)-(5-methoxy-2-pyridinyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide is COc1ccc([C@H](NC(=O)c2cc(F)c3cnc(NC4CCOCC4)nc3c2)c2cnn(C)c2)nc1.
What is the InChIKey of 5-fluoro-N-[(R)-(5-methoxy-2-pyridinyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide?
The InChIKey is GRWXYVACNOJJLZ-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H26FN7O3/c1-33-14-16(11-29-33)23(21-4-3-18(35-2)12-27-21)32-24(34)15-9-20(26)19-13-28-25(31-22(19)10-15)30-17-5-7-36-8-6-17/h3-4,9-14,17,23H,5-8H2,1-2H3,(H,32,34)(H,28,30,31)/t23-/m1/s1.
What are the key properties of 5-fluoro-N-[(R)-(5-methoxy-2-pyridinyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide?
5-fluoro-N-[(R)-(5-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-[(R)-(5-methoxy-2-pyridinyl)-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide is sourced from PubChem (CID 71250403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).