(2S)-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-4-methyl-N-[(4-methylphenyl)methyl]pentanamide;2,2,2-trifluoroacetic acid

C28H40F3N5O3 — CID 44528092

IUPAC(2S)-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-4-methyl-N-[(4-methylphenyl)methyl]pentanamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CNC(=O)[C@H](CC(C)C)Nc2cc(C)nc(NCC3CCCCC3)n2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H39N5O.C2HF3O2/c1-18(2)14-23(25(32)27-16-22-12-10-19(3)11-13-22)30-24-15-20(4)29-26(31-24)28-17-21-8-6-5-7-9-21;3-2(4,5)1(6)7/h10-13,15,18,21,23H,5-9,14,16-17H2,1-4H3,(H,27,32)(H2,28,29,30,31);(H,6,7)/t23-;/m0./s1
InChIKeyVGSDUPHKTIWINP-BQAIUKQQSA-N
MW551.65 g/mol
LogP5.86
Rot. Bonds10

About (2S)-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-4-methyl-N-[(4-methylphenyl)methyl]pentanamide;2,2,2-trifluoroacetic acid

(2S)-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-4-methyl-N-[(4-methylphenyl)methyl]pentanamide;2,2,2-trifluoroacetic acid (PubChem CID 44528092) has the molecular formula C28H40F3N5O3 and a molecular weight of 551.65 g/mol. Its IUPAC name is (2S)-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-4-methyl-N-[(4-methylphenyl)methyl]pentanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-4-methyl-N-[(4-methylphenyl)methyl]pentanamide;2,2,2-trifluoroacetic acid
PubChem CID44528092
Molecular FormulaC28H40F3N5O3
Molecular Weight551.65 g/mol
Exact Mass551.31
IUPAC Name(2S)-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-4-methyl-N-[(4-methylphenyl)methyl]pentanamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CNC(=O)[C@H](CC(C)C)Nc2cc(C)nc(NCC3CCCCC3)n2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H39N5O.C2HF3O2/c1-18(2)14-23(25(32)27-16-22-12-10-19(3)11-13-22)30-24-15-20(4)29-26(31-24)28-17-21-8-6-5-7-9-21;3-2(4,5)1(6)7/h10-13,15,18,21,23H,5-9,14,16-17H2,1-4H3,(H,27,32)(H2,28,29,30,31);(H,6,7)/t23-;/m0./s1
InChIKeyVGSDUPHKTIWINP-BQAIUKQQSA-N
XLogP5.86
TPSA116.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.65
LogP ≤ 55.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-4-methyl-N-[(4-methylphenyl)methyl]pentanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-4-methyl-N-[(4-methylphenyl)methyl]pentanamide;2,2,2-trifluoroacetic acid (CID 44528092) is (2S)-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-4-methyl-N-[(4-methylphenyl)methyl]pentanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-4-methyl-N-[(4-methylphenyl)methyl]pentanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-4-methyl-N-[(4-methylphenyl)methyl]pentanamide;2,2,2-trifluoroacetic acid is Cc1ccc(CNC(=O)[C@H](CC(C)C)Nc2cc(C)nc(NCC3CCCCC3)n2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-4-methyl-N-[(4-methylphenyl)methyl]pentanamide;2,2,2-trifluoroacetic acid?
The InChIKey is VGSDUPHKTIWINP-BQAIUKQQSA-N. The full InChI is InChI=1S/C26H39N5O.C2HF3O2/c1-18(2)14-23(25(32)27-16-22-12-10-19(3)11-13-22)30-24-15-20(4)29-26(31-24)28-17-21-8-6-5-7-9-21;3-2(4,5)1(6)7/h10-13,15,18,21,23H,5-9,14,16-17H2,1-4H3,(H,27,32)(H2,28,29,30,31);(H,6,7)/t23-;/m0./s1.
What are the key properties of (2S)-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-4-methyl-N-[(4-methylphenyl)methyl]pentanamide;2,2,2-trifluoroacetic acid?
(2S)-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-4-methyl-N-[(4-methylphenyl)methyl]pentanamide;2,2,2-trifluoroacetic acid has a molecular weight of 551.65 g/mol, XLogP of 5.86, 10 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]-4-methyl-N-[(4-methylphenyl)methyl]pentanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44528092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).