(2S)-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-N-cyclopentyl-4-methylpentanamide;2,2,2-trifluoroacetic acid

C25H40F3N5O3 — CID 44528128

IUPAC(2S)-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-N-cyclopentyl-4-methylpentanamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(N[C@@H](CC(C)C)C(=O)NC2CCCC2)nc(NCC2CCCCC2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H39N5O.C2HF3O2/c1-16(2)13-20(22(29)26-19-11-7-8-12-19)27-21-14-17(3)25-23(28-21)24-15-18-9-5-4-6-10-18;3-2(4,5)1(6)7/h14,16,18-20H,4-13,15H2,1-3H3,(H,26,29)(H2,24,25,27,28);(H,6,7)/t20-;/m0./s1
InChIKeyAHZXUCLLJFUQTM-BDQAORGHSA-N
MW515.62 g/mol
LogP5.30
Rot. Bonds9

About (2S)-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-N-cyclopentyl-4-methylpentanamide;2,2,2-trifluoroacetic acid

(2S)-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-N-cyclopentyl-4-methylpentanamide;2,2,2-trifluoroacetic acid (PubChem CID 44528128) has the molecular formula C25H40F3N5O3 and a molecular weight of 515.62 g/mol. Its IUPAC name is (2S)-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-N-cyclopentyl-4-methylpentanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-N-cyclopentyl-4-methylpentanamide;2,2,2-trifluoroacetic acid
PubChem CID44528128
Molecular FormulaC25H40F3N5O3
Molecular Weight515.62 g/mol
Exact Mass515.31
IUPAC Name(2S)-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-N-cyclopentyl-4-methylpentanamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(N[C@@H](CC(C)C)C(=O)NC2CCCC2)nc(NCC2CCCCC2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C23H39N5O.C2HF3O2/c1-16(2)13-20(22(29)26-19-11-7-8-12-19)27-21-14-17(3)25-23(28-21)24-15-18-9-5-4-6-10-18;3-2(4,5)1(6)7/h14,16,18-20H,4-13,15H2,1-3H3,(H,26,29)(H2,24,25,27,28);(H,6,7)/t20-;/m0./s1
InChIKeyAHZXUCLLJFUQTM-BDQAORGHSA-N
XLogP5.30
TPSA116.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.62
LogP ≤ 55.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-cyclopentyl-4-methyl-2-[[6-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]amino]pentanamide;2,2,2-trifluoroacetic acid
CID 44528046
N-{1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl}cyclohexanecarboxamide
CID 91809780
3-cyclopentyl-N-{1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl}propanamide
CID 91809846
2-cyclohexyl-N-{1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidin-4-yl}acetamide
CID 91892411
N-(4-methylcyclohexyl)-1-[2-methyl-6-(trifluoromethyl)pyrimidin-4-yl]piperidine-4-carboxamide
CID 91892478
cyclopentyl-[(3S)-3-[[4-(dimethylamino)-6-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidin-1-yl]methanone
CID 171359051
[(1R,3S)-3-propan-2-yl-3-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carbonyl]cyclopentyl]carbamic acid
CID 68599203
[3-Propan-2-yl-3-[4-[6-(trifluoromethyl)pyrimidin-4-yl]piperazine-1-carbonyl]cyclopentyl]carbamic acid
CID 69056599
2-N-[(4-aminocyclohexyl)methyl]-4-N,4-N,6-trimethylpyrimidine-2,4-diamine;2,2,2-trifluoroacetic acid
CID 69786700
1-[4-[[4-(Dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]cyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 69924828
N-[4-[[4-(dimethylamino)-6-methylpyrimidin-2-yl]amino]cyclohexyl]cyclopropanecarboxamide;2,2,2-trifluoroacetic acid
CID 69924832
(2S)-N-cyclopentyl-4-methyl-2-[[6-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]amino]pentanamide
CID 44528047

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-N-cyclopentyl-4-methylpentanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-N-cyclopentyl-4-methylpentanamide;2,2,2-trifluoroacetic acid (CID 44528128) is (2S)-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-N-cyclopentyl-4-methylpentanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-N-cyclopentyl-4-methylpentanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-N-cyclopentyl-4-methylpentanamide;2,2,2-trifluoroacetic acid is Cc1cc(N[C@@H](CC(C)C)C(=O)NC2CCCC2)nc(NCC2CCCCC2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-N-cyclopentyl-4-methylpentanamide;2,2,2-trifluoroacetic acid?
The InChIKey is AHZXUCLLJFUQTM-BDQAORGHSA-N. The full InChI is InChI=1S/C23H39N5O.C2HF3O2/c1-16(2)13-20(22(29)26-19-11-7-8-12-19)27-21-14-17(3)25-23(28-21)24-15-18-9-5-4-6-10-18;3-2(4,5)1(6)7/h14,16,18-20H,4-13,15H2,1-3H3,(H,26,29)(H2,24,25,27,28);(H,6,7)/t20-;/m0./s1.
What are the key properties of (2S)-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-N-cyclopentyl-4-methylpentanamide;2,2,2-trifluoroacetic acid?
(2S)-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-N-cyclopentyl-4-methylpentanamide;2,2,2-trifluoroacetic acid has a molecular weight of 515.62 g/mol, XLogP of 5.30, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-N-cyclopentyl-4-methylpentanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44528128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).