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

C26H26FN5O3 — CID 147374846

IUPACN-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(3-hydroxycyclobutyl)methyl]quinazoline-7-carboxamide
SMILESCOc1ccc([C@H](NC(=O)c2ccc3cnc(CC4CC(O)C4)nc3c2)c2cnn(C)c2)cc1F
InChIInChI=1S/C26H26FN5O3/c1-32-14-19(13-29-32)25(16-5-6-23(35-2)21(27)10-16)31-26(34)17-3-4-18-12-28-24(30-22(18)11-17)9-15-7-20(33)8-15/h3-6,10-15,20,25,33H,7-9H2,1-2H3,(H,31,34)/t15?,20?,25-/m0/s1
InChIKeyDJURDSNPRCXEKA-WFCDKWQMSA-N
MW475.52 g/mol
LogP3.34
Rot. Bonds7

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

N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(3-hydroxycyclobutyl)methyl]quinazoline-7-carboxamide (PubChem CID 147374846) has the molecular formula C26H26FN5O3 and a molecular weight of 475.52 g/mol. Its IUPAC name is N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(3-hydroxycyclobutyl)methyl]quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(3-hydroxycyclobutyl)methyl]quinazoline-7-carboxamide
PubChem CID147374846
Molecular FormulaC26H26FN5O3
Molecular Weight475.52 g/mol
Exact Mass475.20
IUPAC NameN-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(3-hydroxycyclobutyl)methyl]quinazoline-7-carboxamide
SMILESCOc1ccc([C@H](NC(=O)c2ccc3cnc(CC4CC(O)C4)nc3c2)c2cnn(C)c2)cc1F
InChIInChI=1S/C26H26FN5O3/c1-32-14-19(13-29-32)25(16-5-6-23(35-2)21(27)10-16)31-26(34)17-3-4-18-12-28-24(30-22(18)11-17)9-15-7-20(33)8-15/h3-6,10-15,20,25,33H,7-9H2,1-2H3,(H,31,34)/t15?,20?,25-/m0/s1
InChIKeyDJURDSNPRCXEKA-WFCDKWQMSA-N
XLogP3.34
TPSA102.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.52
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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
2-amino-5-fluoro-N-[(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]quinazoline-7-carboxamide
CID 123330814
3-fluoro-N-[(3-hydroxycyclobutyl)-(1-methylpyrazol-4-yl)methyl]-4-methoxybenzamide
CID 91775812
3-[(2,5-dimethylpyrazol-3-yl)amino]-N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]isoquinoline-6-carboxamide
CID 73336036
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
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-[(3-fluorooxan-4-yl)amino]quinazoline-7-carboxamide
CID 71247429
N-[(4-chloro-3-fluorophenyl)-(1-methylpyrazol-3-yl)methyl]-2-(2-methoxypropyl)quinazoline-7-carboxamide
CID 159262760
N-[(4-chloro-3-fluorophenyl)-(1,2,4-oxadiazol-5-yl)methyl]-2-(oxan-4-ylmethyl)quinazoline-7-carboxamide
CID 157361284
N-[(4-chloro-3-fluorophenyl)-(1-methylpyrazol-4-yl)methyl]-3-(oxan-4-ylamino)isoquinoline-6-carboxamide
CID 123751023

Frequently Asked Questions

What is the IUPAC name of N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(3-hydroxycyclobutyl)methyl]quinazoline-7-carboxamide?
The IUPAC name of N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(3-hydroxycyclobutyl)methyl]quinazoline-7-carboxamide (CID 147374846) is N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(3-hydroxycyclobutyl)methyl]quinazoline-7-carboxamide.
What is the SMILES notation for N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(3-hydroxycyclobutyl)methyl]quinazoline-7-carboxamide?
The canonical SMILES for N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(3-hydroxycyclobutyl)methyl]quinazoline-7-carboxamide is COc1ccc([C@H](NC(=O)c2ccc3cnc(CC4CC(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)methyl]quinazoline-7-carboxamide?
The InChIKey is DJURDSNPRCXEKA-WFCDKWQMSA-N. The full InChI is InChI=1S/C26H26FN5O3/c1-32-14-19(13-29-32)25(16-5-6-23(35-2)21(27)10-16)31-26(34)17-3-4-18-12-28-24(30-22(18)11-17)9-15-7-20(33)8-15/h3-6,10-15,20,25,33H,7-9H2,1-2H3,(H,31,34)/t15?,20?,25-/m0/s1.
What are the key properties of N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(3-hydroxycyclobutyl)methyl]quinazoline-7-carboxamide?
N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(3-hydroxycyclobutyl)methyl]quinazoline-7-carboxamide has a molecular weight of 475.52 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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)methyl]quinazoline-7-carboxamide is sourced from PubChem (CID 147374846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).