[6-amino-5-[3-[5-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]prop-2-ynimidoyl]pyrimidin-4-yl]-[(2S)-3-hydroxy-2-methylpropyl]azanium

C26H25ClF3N6O2+ — CID 145120356

IUPAC[6-amino-5-[3-[5-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]prop-2-ynimidoyl]pyrimidin-4-yl]-[(2S)-3-hydroxy-2-methylpropyl]azanium
SMILES[H]/N=C(\C#Cc1cc(NC(=O)c2ccc(Cl)c(C(F)(F)F)c2)ccc1C)c1c(N)ncnc1[NH2+]C[C@H](C)CO
InChIInChI=1S/C26H24ClF3N6O2/c1-14(12-37)11-33-24-22(23(32)34-13-35-24)21(31)8-5-16-9-18(6-3-15(16)2)36-25(38)17-4-7-20(27)19(10-17)26(28,29)30/h3-4,6-7,9-10,13-14,31,37H,11-12H2,1-2H3,(H,36,38)(H3,32,33,34,35)/p+1/b31-21+/t14-/m0/s1
InChIKeyXOVXBTVQRFEZLU-PISBBOGYSA-O
MW545.97 g/mol
LogP3.53
Rot. Bonds7

About [6-amino-5-[3-[5-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]prop-2-ynimidoyl]pyrimidin-4-yl]-[(2S)-3-hydroxy-2-methylpropyl]azanium

[6-amino-5-[3-[5-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]prop-2-ynimidoyl]pyrimidin-4-yl]-[(2S)-3-hydroxy-2-methylpropyl]azanium (PubChem CID 145120356) has the molecular formula C26H25ClF3N6O2+ and a molecular weight of 545.97 g/mol. Its IUPAC name is [6-amino-5-[3-[5-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]prop-2-ynimidoyl]pyrimidin-4-yl]-[(2S)-3-hydroxy-2-methylpropyl]azanium.

Molecular Properties

Compound Name[6-amino-5-[3-[5-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]prop-2-ynimidoyl]pyrimidin-4-yl]-[(2S)-3-hydroxy-2-methylpropyl]azanium
PubChem CID145120356
Molecular FormulaC26H25ClF3N6O2+
Molecular Weight545.97 g/mol
Exact Mass545.17
IUPAC Name[6-amino-5-[3-[5-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]prop-2-ynimidoyl]pyrimidin-4-yl]-[(2S)-3-hydroxy-2-methylpropyl]azanium
SMILES[H]/N=C(\C#Cc1cc(NC(=O)c2ccc(Cl)c(C(F)(F)F)c2)ccc1C)c1c(N)ncnc1[NH2+]C[C@H](C)CO
InChIInChI=1S/C26H24ClF3N6O2/c1-14(12-37)11-33-24-22(23(32)34-13-35-24)21(31)8-5-16-9-18(6-3-15(16)2)36-25(38)17-4-7-20(27)19(10-17)26(28,29)30/h3-4,6-7,9-10,13-14,31,37H,11-12H2,1-2H3,(H,36,38)(H3,32,33,34,35)/p+1/b31-21+/t14-/m0/s1
InChIKeyXOVXBTVQRFEZLU-PISBBOGYSA-O
XLogP3.53
TPSA141.59 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.97
LogP ≤ 53.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[3-[2-[4-amino-1-(2-morpholin-4-yl-2-oxoethyl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-4-methylphenyl]-4-chloro-3-(trifluoromethyl)benzamide
CID 122419192
N-[3-[3-[4-amino-6-[(1-methylpyrrolidin-3-yl)methylamino]pyrimidin-5-yl]-3-iminoprop-1-ynyl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
CID 145120433
N-[3-[3-[4-amino-6-(nonan-4-ylamino)pyrimidin-5-yl]-3-iminoprop-1-ynyl]-4-methylphenyl]-2-fluoro-5-(trifluoromethyl)benzamide
CID 145120432
N-[3-[(3Z)-3-amino-3-[4-imino-1-methyl-6-[(1-methylpiperidin-4-yl)methylimino]-2H-pyrimidin-3-id-5-ylidene]prop-1-ynyl]-4-methylphenyl]-4-chloro-3-(trifluoromethyl)benzamide
CID 145120606
N-[4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)phenyl]-4-chloro-3-(trifluoromethyl)benzamide
CID 45483746
4-chloro-N-(4-ethylphenyl)-3-(trifluoromethyl)benzamide
CID 143174015
N-[4-chloro-3-(trifluoromethyl)phenyl]-4-methyl-3-[(7-methylpyrido[3,2-d]pyrimidin-4-yl)amino]benzamide
CID 143951840
N-[3-[2-(6-chloro-[1,2,4]triazolo[4,3-a]pyridin-3-yl)ethynyl]-4-methylphenyl]-4-[(4-methylimidazol-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 72545692
6-amino-5-[2-[3-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]phenyl]ethynyl]pyridine-3-carboxamide
CID 155085344
2-N-butan-2-yl-4-N-[4-chloro-3-(trifluoromethyl)phenyl]pyridine-2,4-dicarboxamide
CID 109080291
2-[4-(6-amino-5-bromopyrimidin-4-yl)-4-oxobutan-2-yl]-N-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
CID 148966005
3-[2-(6-amino-5-chloropyrimidin-4-yl)-2-oxoethyl]-4-methyl-N-[3-(trifluoromethyl)phenyl]benzamide
CID 147166864

Frequently Asked Questions

What is the IUPAC name of [6-amino-5-[3-[5-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]prop-2-ynimidoyl]pyrimidin-4-yl]-[(2S)-3-hydroxy-2-methylpropyl]azanium?
The IUPAC name of [6-amino-5-[3-[5-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]prop-2-ynimidoyl]pyrimidin-4-yl]-[(2S)-3-hydroxy-2-methylpropyl]azanium (CID 145120356) is [6-amino-5-[3-[5-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]prop-2-ynimidoyl]pyrimidin-4-yl]-[(2S)-3-hydroxy-2-methylpropyl]azanium.
What is the SMILES notation for [6-amino-5-[3-[5-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]prop-2-ynimidoyl]pyrimidin-4-yl]-[(2S)-3-hydroxy-2-methylpropyl]azanium?
The canonical SMILES for [6-amino-5-[3-[5-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]prop-2-ynimidoyl]pyrimidin-4-yl]-[(2S)-3-hydroxy-2-methylpropyl]azanium is [H]/N=C(\C#Cc1cc(NC(=O)c2ccc(Cl)c(C(F)(F)F)c2)ccc1C)c1c(N)ncnc1[NH2+]C[C@H](C)CO.
What is the InChIKey of [6-amino-5-[3-[5-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]prop-2-ynimidoyl]pyrimidin-4-yl]-[(2S)-3-hydroxy-2-methylpropyl]azanium?
The InChIKey is XOVXBTVQRFEZLU-PISBBOGYSA-O. The full InChI is InChI=1S/C26H24ClF3N6O2/c1-14(12-37)11-33-24-22(23(32)34-13-35-24)21(31)8-5-16-9-18(6-3-15(16)2)36-25(38)17-4-7-20(27)19(10-17)26(28,29)30/h3-4,6-7,9-10,13-14,31,37H,11-12H2,1-2H3,(H,36,38)(H3,32,33,34,35)/p+1/b31-21+/t14-/m0/s1.
What are the key properties of [6-amino-5-[3-[5-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]prop-2-ynimidoyl]pyrimidin-4-yl]-[(2S)-3-hydroxy-2-methylpropyl]azanium?
[6-amino-5-[3-[5-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]prop-2-ynimidoyl]pyrimidin-4-yl]-[(2S)-3-hydroxy-2-methylpropyl]azanium has a molecular weight of 545.97 g/mol, XLogP of 3.53, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-amino-5-[3-[5-[[4-chloro-3-(trifluoromethyl)benzoyl]amino]-2-methylphenyl]prop-2-ynimidoyl]pyrimidin-4-yl]-[(2S)-3-hydroxy-2-methylpropyl]azanium is sourced from PubChem (CID 145120356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).