3-[2-amino-7-methoxy-8-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide

C33H26F3N7O2 — CID 66921968

IUPAC3-[2-amino-7-methoxy-8-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCOc1c(-c2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc2C)cc2cnc(N)nc2c1-c1ccnc(-c2cnn(C)c2)c1
InChIInChI=1S/C33H26F3N7O2/c1-18-7-8-20(31(44)41-24-6-4-5-23(14-24)33(34,35)36)11-25(18)26-12-21-15-39-32(37)42-29(21)28(30(26)45-3)19-9-10-38-27(13-19)22-16-40-43(2)17-22/h4-17H,1-3H3,(H,41,44)(H2,37,39,42)
InChIKeyVEVIDGOTVOUDMU-UHFFFAOYSA-N
MW609.61 g/mol
LogP6.93
Rot. Bonds6

About 3-[2-amino-7-methoxy-8-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide

3-[2-amino-7-methoxy-8-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide (PubChem CID 66921968) has the molecular formula C33H26F3N7O2 and a molecular weight of 609.61 g/mol. Its IUPAC name is 3-[2-amino-7-methoxy-8-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[2-amino-7-methoxy-8-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
PubChem CID66921968
Molecular FormulaC33H26F3N7O2
Molecular Weight609.61 g/mol
Exact Mass609.21
IUPAC Name3-[2-amino-7-methoxy-8-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
SMILESCOc1c(-c2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc2C)cc2cnc(N)nc2c1-c1ccnc(-c2cnn(C)c2)c1
InChIInChI=1S/C33H26F3N7O2/c1-18-7-8-20(31(44)41-24-6-4-5-23(14-24)33(34,35)36)11-25(18)26-12-21-15-39-32(37)42-29(21)28(30(26)45-3)19-9-10-38-27(13-19)22-16-40-43(2)17-22/h4-17H,1-3H3,(H,41,44)(H2,37,39,42)
InChIKeyVEVIDGOTVOUDMU-UHFFFAOYSA-N
XLogP6.93
TPSA120.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.61
LogP ≤ 56.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-Amino-N-[4-Methoxy-3-(Trifluoromethyl)phenyl]-4-Methyl-3-[2-(Methylamino)quinazolin-6-Yl]benzamide
CID 86583042
N-[2-methyl-5-(piperidin-1-ylmethyl)phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]benzamide
CID 76285528
2,6-difluoro-N-[3-[3-[2-(3-methoxyanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]benzamide
CID 44528925
N-[2-methyl-5-(1-methylpyrazol-4-yl)phenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 72724933
N-[5-(3,4-dihydro-2H-quinolin-1-ylmethyl)-2-methylphenyl]-4-[[5-methyl-4-[4-(trifluoromethoxy)phenyl]pyrimidin-2-yl]amino]benzamide
CID 76335934
N-[4-methyl-3-(1-methyl-6-pyridin-3-ylpyrazolo[3,4-d]pyrimidin-4-yl)oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 146555613
N-[4-methyl-3-(1-methyl-6-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 146555677
N-[2-methyl-5-(1-methyl-6-pyridin-4-ylpyrazolo[3,4-d]pyrimidin-4-yl)oxyphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 146556592
N-[3-[4-(4-amino-2H-pyrazolo[3,4-d]pyrimidin-3-yl)phenoxy]-4-methylphenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 162648780
N-[(S)-[4-(difluoromethoxy)phenyl]-(1-methylpyrazol-4-yl)methyl]-2-(oxan-4-ylamino)quinazoline-7-carboxamide
CID 117975094
N-[2-methyl-5-(piperazin-1-ylmethyl)phenyl]-4-[[4-[4-(trifluoromethoxy)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]benzamide
CID 76317587
3-(2-methylpyrazol-3-yl)-N-[(2R)-7-[(7-oxo-6,8-dihydro-5H-1,8-naphthyridin-4-yl)oxy]-1,2,3,4-tetrahydronaphthalen-2-yl]-5-(trifluoromethyl)benzamide;hydrochloride
CID 127025890

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-7-methoxy-8-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[2-amino-7-methoxy-8-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide (CID 66921968) is 3-[2-amino-7-methoxy-8-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[2-amino-7-methoxy-8-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[2-amino-7-methoxy-8-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide is COc1c(-c2cc(C(=O)Nc3cccc(C(F)(F)F)c3)ccc2C)cc2cnc(N)nc2c1-c1ccnc(-c2cnn(C)c2)c1.
What is the InChIKey of 3-[2-amino-7-methoxy-8-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
The InChIKey is VEVIDGOTVOUDMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26F3N7O2/c1-18-7-8-20(31(44)41-24-6-4-5-23(14-24)33(34,35)36)11-25(18)26-12-21-15-39-32(37)42-29(21)28(30(26)45-3)19-9-10-38-27(13-19)22-16-40-43(2)17-22/h4-17H,1-3H3,(H,41,44)(H2,37,39,42).
What are the key properties of 3-[2-amino-7-methoxy-8-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide?
3-[2-amino-7-methoxy-8-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide has a molecular weight of 609.61 g/mol, XLogP of 6.93, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-7-methoxy-8-[2-(1-methylpyrazol-4-yl)-4-pyridinyl]quinazolin-6-yl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 66921968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).