(2S)-5-[[6-[2-(cyclohexylmethylamino)-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-2-ol;(2R)-5-[[6-[2-(cyclohexylmethylamino)-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-2-ol

C54H58F6N8O2 — CID 162125138

IUPAC(2S)-5-[[6-[2-(cyclohexylmethylamino)-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-2-ol;(2R)-5-[[6-[2-(cyclohexylmethylamino)-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-2-ol
SMILESO[C@@H]1Cc2ccc(Nc3cc(-c4ccc(C(F)(F)F)cc4NCC4CCCCC4)ncn3)cc2C1.O[C@H]1Cc2ccc(Nc3cc(-c4ccc(C(F)(F)F)cc4NCC4CCCCC4)ncn3)cc2C1
InChIInChI=1S/2C27H29F3N4O/c2*28-27(29,30)20-7-9-23(24(13-20)31-15-17-4-2-1-3-5-17)25-14-26(33-16-32-25)34-21-8-6-18-11-22(35)12-19(18)10-21/h2*6-10,13-14,16-17,22,31,35H,1-5,11-12,15H2,(H,32,33,34)/t2*22-/m10/s1
InChIKeyZHXOOWNIXUAVTI-IKXJNKEISA-N
MW965.10 g/mol
LogP12.72
Rot. Bonds12

About (2S)-5-[[6-[2-(cyclohexylmethylamino)-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-2-ol;(2R)-5-[[6-[2-(cyclohexylmethylamino)-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-2-ol

(2S)-5-[[6-[2-(cyclohexylmethylamino)-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-2-ol;(2R)-5-[[6-[2-(cyclohexylmethylamino)-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-2-ol (PubChem CID 162125138) has the molecular formula C54H58F6N8O2 and a molecular weight of 965.10 g/mol. Its IUPAC name is (2S)-5-[[6-[2-(cyclohexylmethylamino)-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-2-ol;(2R)-5-[[6-[2-(cyclohexylmethylamino)-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-2-ol.

Molecular Properties

Compound Name(2S)-5-[[6-[2-(cyclohexylmethylamino)-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-2-ol;(2R)-5-[[6-[2-(cyclohexylmethylamino)-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-2-ol
PubChem CID162125138
Molecular FormulaC54H58F6N8O2
Molecular Weight965.10 g/mol
Exact Mass964.46
IUPAC Name(2S)-5-[[6-[2-(cyclohexylmethylamino)-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-2-ol;(2R)-5-[[6-[2-(cyclohexylmethylamino)-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-2-ol
SMILESO[C@@H]1Cc2ccc(Nc3cc(-c4ccc(C(F)(F)F)cc4NCC4CCCCC4)ncn3)cc2C1.O[C@H]1Cc2ccc(Nc3cc(-c4ccc(C(F)(F)F)cc4NCC4CCCCC4)ncn3)cc2C1
InChIInChI=1S/2C27H29F3N4O/c2*28-27(29,30)20-7-9-23(24(13-20)31-15-17-4-2-1-3-5-17)25-14-26(33-16-32-25)34-21-8-6-18-11-22(35)12-19(18)10-21/h2*6-10,13-14,16-17,22,31,35H,1-5,11-12,15H2,(H,32,33,34)/t2*22-/m10/s1
InChIKeyZHXOOWNIXUAVTI-IKXJNKEISA-N
XLogP12.72
TPSA140.14 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500965.10
LogP ≤ 512.72
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze (2S)-5-[[6-[2-(cyclohexylmethylamino)-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-2-ol;(2R)-5-[[6-[2-(cyclohexylmethylamino)-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-2-ol with MolForge

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Related Compounds

(2S)-4-[[6-[2-(cyclopropylmethylamino)-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-2-ol;(2R)-4-[[6-[2-(cyclopropylmethylamino)-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-2-ol
CID 161194061
5-[[6-[4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-2-ol
CID 58734200
1-[2-[[6-[2-(cyclopropylmethylamino)-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]phenyl]propan-2-ol
CID 143320791
8-[[6-[2-(cyclohexylmethylamino)-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-ol
CID 11951732
4-[[6-[2-[cyclopentyl(methyl)amino]-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-2-ol
CID 69125747
N-(2-methanimidoyl-2,3-dihydro-1H-inden-5-yl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 143320837
(2S)-N-[2-[6-[[(7R)-7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl]amino]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]-1-propan-2-ylpyrrolidine-2-carboxamide
CID 11527096
tert-butyl (2S)-2-[[2-[6-[(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)amino]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-5-methylpyrrolidine-1-carboxylate
CID 91284288
2-[[2-[6-[(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)amino]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]carbamoyl]-5-methylpyrrolidine-1-carboxylic acid
CID 69113871
(2S,5R)-N-[2-[6-[(7-hydroxy-5,6,7,8-tetrahydronaphthalen-1-yl)amino]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]-5-methyl-1-(2-methylpropyl)pyrrolidine-2-carboxamide;hydrochloride
CID 69329606
2-chloro-N-(cyclobutylmethyl)-5-(trifluoromethyl)aniline
CID 65460311
6-[2-(4-fluoroanilino)phenyl]-N-[4-(trifluoromethyl)phenyl]pyrimidin-4-amine
CID 11350757

Frequently Asked Questions

What is the IUPAC name of (2S)-5-[[6-[2-(cyclohexylmethylamino)-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-2-ol;(2R)-5-[[6-[2-(cyclohexylmethylamino)-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-2-ol?
The IUPAC name of (2S)-5-[[6-[2-(cyclohexylmethylamino)-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-2-ol;(2R)-5-[[6-[2-(cyclohexylmethylamino)-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-2-ol (CID 162125138) is (2S)-5-[[6-[2-(cyclohexylmethylamino)-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-2-ol;(2R)-5-[[6-[2-(cyclohexylmethylamino)-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-2-ol.
What is the SMILES notation for (2S)-5-[[6-[2-(cyclohexylmethylamino)-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-2-ol;(2R)-5-[[6-[2-(cyclohexylmethylamino)-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-2-ol?
The canonical SMILES for (2S)-5-[[6-[2-(cyclohexylmethylamino)-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-2-ol;(2R)-5-[[6-[2-(cyclohexylmethylamino)-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-2-ol is O[C@@H]1Cc2ccc(Nc3cc(-c4ccc(C(F)(F)F)cc4NCC4CCCCC4)ncn3)cc2C1.O[C@H]1Cc2ccc(Nc3cc(-c4ccc(C(F)(F)F)cc4NCC4CCCCC4)ncn3)cc2C1.
What is the InChIKey of (2S)-5-[[6-[2-(cyclohexylmethylamino)-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-2-ol;(2R)-5-[[6-[2-(cyclohexylmethylamino)-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-2-ol?
The InChIKey is ZHXOOWNIXUAVTI-IKXJNKEISA-N. The full InChI is InChI=1S/2C27H29F3N4O/c2*28-27(29,30)20-7-9-23(24(13-20)31-15-17-4-2-1-3-5-17)25-14-26(33-16-32-25)34-21-8-6-18-11-22(35)12-19(18)10-21/h2*6-10,13-14,16-17,22,31,35H,1-5,11-12,15H2,(H,32,33,34)/t2*22-/m10/s1.
What are the key properties of (2S)-5-[[6-[2-(cyclohexylmethylamino)-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-2-ol;(2R)-5-[[6-[2-(cyclohexylmethylamino)-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-2-ol?
(2S)-5-[[6-[2-(cyclohexylmethylamino)-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-2-ol;(2R)-5-[[6-[2-(cyclohexylmethylamino)-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-2-ol has a molecular weight of 965.10 g/mol, XLogP of 12.72, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-[[6-[2-(cyclohexylmethylamino)-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-2-ol;(2R)-5-[[6-[2-(cyclohexylmethylamino)-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-2-ol is sourced from PubChem (CID 162125138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).