N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(3-hydroxycyclobutyl)amino]quinazoline-7-carboxamide

C25H25FN6O3 — CID 71250372

IUPACN-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(3-hydroxycyclobutyl)amino]quinazoline-7-carboxamide
SMILESCOc1ccc([C@H](NC(=O)c2ccc3cnc(NC4CC(O)C4)nc3c2)c2cnn(C)c2)cc1F
InChIInChI=1S/C25H25FN6O3/c1-32-13-17(12-28-32)23(14-5-6-22(35-2)20(26)7-14)31-24(34)15-3-4-16-11-27-25(30-21(16)8-15)29-18-9-19(33)10-18/h3-8,11-13,18-19,23,33H,9-10H2,1-2H3,(H,31,34)(H,27,29,30)/t18?,19?,23-/m0/s1
InChIKeyQZDHHOYJWQEBGR-XWEVFREBSA-N
MW476.51 g/mol
LogP2.97
Rot. Bonds7

About N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(3-hydroxycyclobutyl)amino]quinazoline-7-carboxamide

N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(3-hydroxycyclobutyl)amino]quinazoline-7-carboxamide (PubChem CID 71250372) has the molecular formula C25H25FN6O3 and a molecular weight of 476.51 g/mol. Its IUPAC name is N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(3-hydroxycyclobutyl)amino]quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(3-hydroxycyclobutyl)amino]quinazoline-7-carboxamide
PubChem CID71250372
Molecular FormulaC25H25FN6O3
Molecular Weight476.51 g/mol
Exact Mass476.20
IUPAC NameN-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(3-hydroxycyclobutyl)amino]quinazoline-7-carboxamide
SMILESCOc1ccc([C@H](NC(=O)c2ccc3cnc(NC4CC(O)C4)nc3c2)c2cnn(C)c2)cc1F
InChIInChI=1S/C25H25FN6O3/c1-32-13-17(12-28-32)23(14-5-6-22(35-2)20(26)7-14)31-24(34)15-3-4-16-11-27-25(30-21(16)8-15)29-18-9-19(33)10-18/h3-8,11-13,18-19,23,33H,9-10H2,1-2H3,(H,31,34)(H,27,29,30)/t18?,19?,23-/m0/s1
InChIKeyQZDHHOYJWQEBGR-XWEVFREBSA-N
XLogP2.97
TPSA114.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.51
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(3-hydroxycyclobutyl)amino]quinazoline-7-carboxamide?
The IUPAC name of N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(3-hydroxycyclobutyl)amino]quinazoline-7-carboxamide (CID 71250372) is N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(3-hydroxycyclobutyl)amino]quinazoline-7-carboxamide.
What is the SMILES notation for N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(3-hydroxycyclobutyl)amino]quinazoline-7-carboxamide?
The canonical SMILES for N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(3-hydroxycyclobutyl)amino]quinazoline-7-carboxamide is COc1ccc([C@H](NC(=O)c2ccc3cnc(NC4CC(O)C4)nc3c2)c2cnn(C)c2)cc1F.
What is the InChIKey of N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(3-hydroxycyclobutyl)amino]quinazoline-7-carboxamide?
The InChIKey is QZDHHOYJWQEBGR-XWEVFREBSA-N. The full InChI is InChI=1S/C25H25FN6O3/c1-32-13-17(12-28-32)23(14-5-6-22(35-2)20(26)7-14)31-24(34)15-3-4-16-11-27-25(30-21(16)8-15)29-18-9-19(33)10-18/h3-8,11-13,18-19,23,33H,9-10H2,1-2H3,(H,31,34)(H,27,29,30)/t18?,19?,23-/m0/s1.
What are the key properties of N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(3-hydroxycyclobutyl)amino]quinazoline-7-carboxamide?
N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(3-hydroxycyclobutyl)amino]quinazoline-7-carboxamide has a molecular weight of 476.51 g/mol, XLogP of 2.97, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(3-hydroxycyclobutyl)amino]quinazoline-7-carboxamide is sourced from PubChem (CID 71250372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).