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

C25H26FN7O3 — CID 71247716

IUPAC5-fluoro-N-[(4-methoxy-2-pyridinyl)-(5-methyl-1H-pyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide
SMILESCOc1ccnc(C(NC(=O)c2cc(F)c3cnc(NC4CCOCC4)nc3c2)c2cn[nH]c2C)c1
InChIInChI=1S/C25H26FN7O3/c1-14-18(13-29-33-14)23(22-11-17(35-2)3-6-27-22)32-24(34)15-9-20(26)19-12-28-25(31-21(19)10-15)30-16-4-7-36-8-5-16/h3,6,9-13,16,23H,4-5,7-8H2,1-2H3,(H,29,33)(H,32,34)(H,28,30,31)
InChIKeyAYVAKKIKTPWNOA-UHFFFAOYSA-N
MW491.53 g/mol
LogP3.31
Rot. Bonds7

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

5-fluoro-N-[(4-methoxy-2-pyridinyl)-(5-methyl-1H-pyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide (PubChem CID 71247716) 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)-(5-methyl-1H-pyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide.

Molecular Properties

Compound Name5-fluoro-N-[(4-methoxy-2-pyridinyl)-(5-methyl-1H-pyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide
PubChem CID71247716
Molecular FormulaC25H26FN7O3
Molecular Weight491.53 g/mol
Exact Mass491.21
IUPAC Name5-fluoro-N-[(4-methoxy-2-pyridinyl)-(5-methyl-1H-pyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide
SMILESCOc1ccnc(C(NC(=O)c2cc(F)c3cnc(NC4CCOCC4)nc3c2)c2cn[nH]c2C)c1
InChIInChI=1S/C25H26FN7O3/c1-14-18(13-29-33-14)23(22-11-17(35-2)3-6-27-22)32-24(34)15-9-20(26)19-12-28-25(31-21(19)10-15)30-16-4-7-36-8-5-16/h3,6,9-13,16,23H,4-5,7-8H2,1-2H3,(H,29,33)(H,32,34)(H,28,30,31)
InChIKeyAYVAKKIKTPWNOA-UHFFFAOYSA-N
XLogP3.31
TPSA126.94 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.53
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[(4-methoxy-2-pyridinyl)-(5-methyl-1H-pyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide?
The IUPAC name of 5-fluoro-N-[(4-methoxy-2-pyridinyl)-(5-methyl-1H-pyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide (CID 71247716) is 5-fluoro-N-[(4-methoxy-2-pyridinyl)-(5-methyl-1H-pyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide.
What is the SMILES notation for 5-fluoro-N-[(4-methoxy-2-pyridinyl)-(5-methyl-1H-pyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide?
The canonical SMILES for 5-fluoro-N-[(4-methoxy-2-pyridinyl)-(5-methyl-1H-pyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide is COc1ccnc(C(NC(=O)c2cc(F)c3cnc(NC4CCOCC4)nc3c2)c2cn[nH]c2C)c1.
What is the InChIKey of 5-fluoro-N-[(4-methoxy-2-pyridinyl)-(5-methyl-1H-pyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide?
The InChIKey is AYVAKKIKTPWNOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN7O3/c1-14-18(13-29-33-14)23(22-11-17(35-2)3-6-27-22)32-24(34)15-9-20(26)19-12-28-25(31-21(19)10-15)30-16-4-7-36-8-5-16/h3,6,9-13,16,23H,4-5,7-8H2,1-2H3,(H,29,33)(H,32,34)(H,28,30,31).
What are the key properties of 5-fluoro-N-[(4-methoxy-2-pyridinyl)-(5-methyl-1H-pyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide?
5-fluoro-N-[(4-methoxy-2-pyridinyl)-(5-methyl-1H-pyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide has a molecular weight of 491.53 g/mol, XLogP of 3.31, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[(4-methoxy-2-pyridinyl)-(5-methyl-1H-pyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide is sourced from PubChem (CID 71247716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).