(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

C48H46F6N8O2 — CID 161194061

IUPAC(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
SMILESO[C@@H]1Cc2cccc(Nc3cc(-c4ccc(C(F)(F)F)cc4NCC4CC4)ncn3)c2C1.O[C@H]1Cc2cccc(Nc3cc(-c4ccc(C(F)(F)F)cc4NCC4CC4)ncn3)c2C1
InChIInChI=1S/2C24H23F3N4O/c2*25-24(26,27)16-6-7-18(21(9-16)28-12-14-4-5-14)22-11-23(30-13-29-22)31-20-3-1-2-15-8-17(32)10-19(15)20/h2*1-3,6-7,9,11,13-14,17,28,32H,4-5,8,10,12H2,(H,29,30,31)/t2*17-/m10/s1
InChIKeyUUCOHTULRCXLBL-QAOGLABXSA-N
MW880.94 g/mol
LogP10.37
Rot. Bonds12

About (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

(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 (PubChem CID 161194061) has the molecular formula C48H46F6N8O2 and a molecular weight of 880.94 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID161194061
Molecular FormulaC48H46F6N8O2
Molecular Weight880.94 g/mol
Exact Mass880.36
IUPAC Name(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
SMILESO[C@@H]1Cc2cccc(Nc3cc(-c4ccc(C(F)(F)F)cc4NCC4CC4)ncn3)c2C1.O[C@H]1Cc2cccc(Nc3cc(-c4ccc(C(F)(F)F)cc4NCC4CC4)ncn3)c2C1
InChIInChI=1S/2C24H23F3N4O/c2*25-24(26,27)16-6-7-18(21(9-16)28-12-14-4-5-14)22-11-23(30-13-29-22)31-20-3-1-2-15-8-17(32)10-19(15)20/h2*1-3,6-7,9,11,13-14,17,28,32H,4-5,8,10,12H2,(H,29,30,31)/t2*17-/m10/s1
InChIKeyUUCOHTULRCXLBL-QAOGLABXSA-N
XLogP10.37
TPSA140.14 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500880.94
LogP ≤ 510.37
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Analyze (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 with MolForge

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Related Compounds

4-[[6-[2-[cyclopentyl(methyl)amino]-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-2,3-dihydro-1H-inden-2-ol
CID 69125747
(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
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
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
(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
8-[[6-[2-methoxy-6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-ol
CID 11951907
[8-[[6-[2-[1-(4-fluorophenyl)ethoxy]-4-(trifluoromethyl)phenyl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalen-2-yl]methanol
CID 143320856
tert-butyl 2-formylpyrrolidine-1-carboxylate;6-[2-(methylamino)-4-(trifluoromethyl)phenyl]-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyrimidin-4-amine
CID 143313824
(2S,3R)-5-[[6-[6-(trifluoromethyl)-2-[[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]amino]-3-pyridinyl]pyrimidin-4-yl]amino]-1,2,3,4-tetrahydronaphthalene-2,3-diol
CID 58734209

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O[C@@H]1Cc2cccc(Nc3cc(-c4ccc(C(F)(F)F)cc4NCC4CC4)ncn3)c2C1.O[C@H]1Cc2cccc(Nc3cc(-c4ccc(C(F)(F)F)cc4NCC4CC4)ncn3)c2C1.
What is the InChIKey of (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?
The InChIKey is UUCOHTULRCXLBL-QAOGLABXSA-N. The full InChI is InChI=1S/2C24H23F3N4O/c2*25-24(26,27)16-6-7-18(21(9-16)28-12-14-4-5-14)22-11-23(30-13-29-22)31-20-3-1-2-15-8-17(32)10-19(15)20/h2*1-3,6-7,9,11,13-14,17,28,32H,4-5,8,10,12H2,(H,29,30,31)/t2*17-/m10/s1.
What are the key properties of (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?
(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 has a molecular weight of 880.94 g/mol, XLogP of 10.37, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 161194061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).