(2S)-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-N-[(4-methylphenyl)methyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid

C31H38F3N5O3 — CID 44528120

IUPAC(2S)-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-N-[(4-methylphenyl)methyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CNC(=O)[C@H](Cc2ccccc2)Nc2cc(C)nc(NCC3CCCCC3)n2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H37N5O.C2HF3O2/c1-21-13-15-25(16-14-21)19-30-28(35)26(18-23-9-5-3-6-10-23)33-27-17-22(2)32-29(34-27)31-20-24-11-7-4-8-12-24;3-2(4,5)1(6)7/h3,5-6,9-10,13-17,24,26H,4,7-8,11-12,18-20H2,1-2H3,(H,30,35)(H2,31,32,33,34);(H,6,7)/t26-;/m0./s1
InChIKeyKBNRRQSNLOMVGV-SNYZSRNZSA-N
MW585.67 g/mol
LogP6.06
Rot. Bonds10

About (2S)-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-N-[(4-methylphenyl)methyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid

(2S)-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-N-[(4-methylphenyl)methyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid (PubChem CID 44528120) has the molecular formula C31H38F3N5O3 and a molecular weight of 585.67 g/mol. Its IUPAC name is (2S)-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-N-[(4-methylphenyl)methyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-N-[(4-methylphenyl)methyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid
PubChem CID44528120
Molecular FormulaC31H38F3N5O3
Molecular Weight585.67 g/mol
Exact Mass585.29
IUPAC Name(2S)-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-N-[(4-methylphenyl)methyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CNC(=O)[C@H](Cc2ccccc2)Nc2cc(C)nc(NCC3CCCCC3)n2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C29H37N5O.C2HF3O2/c1-21-13-15-25(16-14-21)19-30-28(35)26(18-23-9-5-3-6-10-23)33-27-17-22(2)32-29(34-27)31-20-24-11-7-4-8-12-24;3-2(4,5)1(6)7/h3,5-6,9-10,13-17,24,26H,4,7-8,11-12,18-20H2,1-2H3,(H,30,35)(H2,31,32,33,34);(H,6,7)/t26-;/m0./s1
InChIKeyKBNRRQSNLOMVGV-SNYZSRNZSA-N
XLogP6.06
TPSA116.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.67
LogP ≤ 56.06
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]-N-[(4-methylphenyl)methyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-N-[(4-methylphenyl)methyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid (CID 44528120) is (2S)-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-N-[(4-methylphenyl)methyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-N-[(4-methylphenyl)methyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-N-[(4-methylphenyl)methyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid is Cc1ccc(CNC(=O)[C@H](Cc2ccccc2)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]-N-[(4-methylphenyl)methyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid?
The InChIKey is KBNRRQSNLOMVGV-SNYZSRNZSA-N. The full InChI is InChI=1S/C29H37N5O.C2HF3O2/c1-21-13-15-25(16-14-21)19-30-28(35)26(18-23-9-5-3-6-10-23)33-27-17-22(2)32-29(34-27)31-20-24-11-7-4-8-12-24;3-2(4,5)1(6)7/h3,5-6,9-10,13-17,24,26H,4,7-8,11-12,18-20H2,1-2H3,(H,30,35)(H2,31,32,33,34);(H,6,7)/t26-;/m0./s1.
What are the key properties of (2S)-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-N-[(4-methylphenyl)methyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid?
(2S)-2-[[2-(cyclohexylmethylamino)-6-methylpyrimidin-4-yl]amino]-N-[(4-methylphenyl)methyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid has a molecular weight of 585.67 g/mol, XLogP of 6.06, 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]-N-[(4-methylphenyl)methyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44528120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).