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

C30H36F3N5O3 — CID 44527706

IUPAC(2S)-2-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]-N-[(4-methylphenyl)methyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CNC(=O)[C@H](Cc2ccccc2)Nc2ccnc(NCC3CCCCC3)n2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H35N5O.C2HF3O2/c1-21-12-14-24(15-13-21)19-30-27(34)25(18-22-8-4-2-5-9-22)32-26-16-17-29-28(33-26)31-20-23-10-6-3-7-11-23;3-2(4,5)1(6)7/h2,4-5,8-9,12-17,23,25H,3,6-7,10-11,18-20H2,1H3,(H,30,34)(H2,29,31,32,33);(H,6,7)/t25-;/m0./s1
InChIKeyJUOBNDLSOZKCQJ-UQIIZPHYSA-N
MW571.64 g/mol
LogP5.75
Rot. Bonds10

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

(2S)-2-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]-N-[(4-methylphenyl)methyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid (PubChem CID 44527706) has the molecular formula C30H36F3N5O3 and a molecular weight of 571.64 g/mol. Its IUPAC name is (2S)-2-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]-N-[(4-methylphenyl)methyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]-N-[(4-methylphenyl)methyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid
PubChem CID44527706
Molecular FormulaC30H36F3N5O3
Molecular Weight571.64 g/mol
Exact Mass571.28
IUPAC Name(2S)-2-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]-N-[(4-methylphenyl)methyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CNC(=O)[C@H](Cc2ccccc2)Nc2ccnc(NCC3CCCCC3)n2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H35N5O.C2HF3O2/c1-21-12-14-24(15-13-21)19-30-27(34)25(18-22-8-4-2-5-9-22)32-26-16-17-29-28(33-26)31-20-23-10-6-3-7-11-23;3-2(4,5)1(6)7/h2,4-5,8-9,12-17,23,25H,3,6-7,10-11,18-20H2,1H3,(H,30,34)(H2,29,31,32,33);(H,6,7)/t25-;/m0./s1
InChIKeyJUOBNDLSOZKCQJ-UQIIZPHYSA-N
XLogP5.75
TPSA116.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.64
LogP ≤ 55.75
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)pyrimidin-4-yl]amino]-N-[(4-methylphenyl)methyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]-N-[(4-methylphenyl)methyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid (CID 44527706) is (2S)-2-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]-N-[(4-methylphenyl)methyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]-N-[(4-methylphenyl)methyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]-N-[(4-methylphenyl)methyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid is Cc1ccc(CNC(=O)[C@H](Cc2ccccc2)Nc2ccnc(NCC3CCCCC3)n2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]-N-[(4-methylphenyl)methyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid?
The InChIKey is JUOBNDLSOZKCQJ-UQIIZPHYSA-N. The full InChI is InChI=1S/C28H35N5O.C2HF3O2/c1-21-12-14-24(15-13-21)19-30-27(34)25(18-22-8-4-2-5-9-22)32-26-16-17-29-28(33-26)31-20-23-10-6-3-7-11-23;3-2(4,5)1(6)7/h2,4-5,8-9,12-17,23,25H,3,6-7,10-11,18-20H2,1H3,(H,30,34)(H2,29,31,32,33);(H,6,7)/t25-;/m0./s1.
What are the key properties of (2S)-2-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]-N-[(4-methylphenyl)methyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid?
(2S)-2-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]-N-[(4-methylphenyl)methyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid has a molecular weight of 571.64 g/mol, XLogP of 5.75, 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)pyrimidin-4-yl]amino]-N-[(4-methylphenyl)methyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44527706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).