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

C26H27FN6O3 — CID 71247164

IUPACN-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(3-methoxycyclobutyl)amino]quinazoline-7-carboxamide
SMILESCOc1ccc([C@H](NC(=O)c2ccc3cnc(NC4CC(OC)C4)nc3c2)c2cnn(C)c2)cc1F
InChIInChI=1S/C26H27FN6O3/c1-33-14-18(13-29-33)24(15-6-7-23(36-3)21(27)8-15)32-25(34)16-4-5-17-12-28-26(31-22(17)9-16)30-19-10-20(11-19)35-2/h4-9,12-14,19-20,24H,10-11H2,1-3H3,(H,32,34)(H,28,30,31)/t19?,20?,24-/m0/s1
InChIKeyFTQPIABVIHXJIM-IMQCZEGASA-N
MW490.54 g/mol
LogP3.62
Rot. Bonds8

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

N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(3-methoxycyclobutyl)amino]quinazoline-7-carboxamide (PubChem CID 71247164) has the molecular formula C26H27FN6O3 and a molecular weight of 490.54 g/mol. Its IUPAC name is N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(3-methoxycyclobutyl)amino]quinazoline-7-carboxamide.

Molecular Properties

Compound NameN-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(3-methoxycyclobutyl)amino]quinazoline-7-carboxamide
PubChem CID71247164
Molecular FormulaC26H27FN6O3
Molecular Weight490.54 g/mol
Exact Mass490.21
IUPAC NameN-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(3-methoxycyclobutyl)amino]quinazoline-7-carboxamide
SMILESCOc1ccc([C@H](NC(=O)c2ccc3cnc(NC4CC(OC)C4)nc3c2)c2cnn(C)c2)cc1F
InChIInChI=1S/C26H27FN6O3/c1-33-14-18(13-29-33)24(15-6-7-23(36-3)21(27)8-15)32-25(34)16-4-5-17-12-28-26(31-22(17)9-16)30-19-10-20(11-19)35-2/h4-9,12-14,19-20,24H,10-11H2,1-3H3,(H,32,34)(H,28,30,31)/t19?,20?,24-/m0/s1
InChIKeyFTQPIABVIHXJIM-IMQCZEGASA-N
XLogP3.62
TPSA103.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.54
LogP ≤ 53.62
H-Bond Donors ≤ 52
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-methoxycyclobutyl)amino]quinazoline-7-carboxamide?
The IUPAC name of N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(3-methoxycyclobutyl)amino]quinazoline-7-carboxamide (CID 71247164) is N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(3-methoxycyclobutyl)amino]quinazoline-7-carboxamide.
What is the SMILES notation for N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(3-methoxycyclobutyl)amino]quinazoline-7-carboxamide?
The canonical SMILES for N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(3-methoxycyclobutyl)amino]quinazoline-7-carboxamide is COc1ccc([C@H](NC(=O)c2ccc3cnc(NC4CC(OC)C4)nc3c2)c2cnn(C)c2)cc1F.
What is the InChIKey of N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(3-methoxycyclobutyl)amino]quinazoline-7-carboxamide?
The InChIKey is FTQPIABVIHXJIM-IMQCZEGASA-N. The full InChI is InChI=1S/C26H27FN6O3/c1-33-14-18(13-29-33)24(15-6-7-23(36-3)21(27)8-15)32-25(34)16-4-5-17-12-28-26(31-22(17)9-16)30-19-10-20(11-19)35-2/h4-9,12-14,19-20,24H,10-11H2,1-3H3,(H,32,34)(H,28,30,31)/t19?,20?,24-/m0/s1.
What are the key properties of N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(3-methoxycyclobutyl)amino]quinazoline-7-carboxamide?
N-[(S)-(3-fluoro-4-methoxyphenyl)-(1-methylpyrazol-4-yl)methyl]-2-[(3-methoxycyclobutyl)amino]quinazoline-7-carboxamide has a molecular weight of 490.54 g/mol, XLogP of 3.62, 8 rotatable bonds, 2 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-methoxycyclobutyl)amino]quinazoline-7-carboxamide is sourced from PubChem (CID 71247164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).