(2S)-2-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]-3-phenyl-N-(2-phenylethyl)propanamide;2,2,2-trifluoroacetic acid

C30H36F3N5O3 — CID 44527710

IUPAC(2S)-2-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]-3-phenyl-N-(2-phenylethyl)propanamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCCc1ccccc1)[C@H](Cc1ccccc1)Nc1ccnc(NCC2CCCCC2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H35N5O.C2HF3O2/c34-27(29-18-16-22-10-4-1-5-11-22)25(20-23-12-6-2-7-13-23)32-26-17-19-30-28(33-26)31-21-24-14-8-3-9-15-24;3-2(4,5)1(6)7/h1-2,4-7,10-13,17,19,24-25H,3,8-9,14-16,18,20-21H2,(H,29,34)(H2,30,31,32,33);(H,6,7)/t25-;/m0./s1
InChIKeyUUSOCLGWSCBKSO-UQIIZPHYSA-N
MW571.64 g/mol
LogP5.48
Rot. Bonds11

About (2S)-2-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]-3-phenyl-N-(2-phenylethyl)propanamide;2,2,2-trifluoroacetic acid

(2S)-2-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]-3-phenyl-N-(2-phenylethyl)propanamide;2,2,2-trifluoroacetic acid (PubChem CID 44527710) 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]-3-phenyl-N-(2-phenylethyl)propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]-3-phenyl-N-(2-phenylethyl)propanamide;2,2,2-trifluoroacetic acid
PubChem CID44527710
Molecular FormulaC30H36F3N5O3
Molecular Weight571.64 g/mol
Exact Mass571.28
IUPAC Name(2S)-2-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]-3-phenyl-N-(2-phenylethyl)propanamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCCc1ccccc1)[C@H](Cc1ccccc1)Nc1ccnc(NCC2CCCCC2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C28H35N5O.C2HF3O2/c34-27(29-18-16-22-10-4-1-5-11-22)25(20-23-12-6-2-7-13-23)32-26-17-19-30-28(33-26)31-21-24-14-8-3-9-15-24;3-2(4,5)1(6)7/h1-2,4-7,10-13,17,19,24-25H,3,8-9,14-16,18,20-21H2,(H,29,34)(H2,30,31,32,33);(H,6,7)/t25-;/m0./s1
InChIKeyUUSOCLGWSCBKSO-UQIIZPHYSA-N
XLogP5.48
TPSA116.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.64
LogP ≤ 55.48
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]-3-phenyl-N-(2-phenylethyl)propanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]-3-phenyl-N-(2-phenylethyl)propanamide;2,2,2-trifluoroacetic acid (CID 44527710) is (2S)-2-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]-3-phenyl-N-(2-phenylethyl)propanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]-3-phenyl-N-(2-phenylethyl)propanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]-3-phenyl-N-(2-phenylethyl)propanamide;2,2,2-trifluoroacetic acid is O=C(NCCc1ccccc1)[C@H](Cc1ccccc1)Nc1ccnc(NCC2CCCCC2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]-3-phenyl-N-(2-phenylethyl)propanamide;2,2,2-trifluoroacetic acid?
The InChIKey is UUSOCLGWSCBKSO-UQIIZPHYSA-N. The full InChI is InChI=1S/C28H35N5O.C2HF3O2/c34-27(29-18-16-22-10-4-1-5-11-22)25(20-23-12-6-2-7-13-23)32-26-17-19-30-28(33-26)31-21-24-14-8-3-9-15-24;3-2(4,5)1(6)7/h1-2,4-7,10-13,17,19,24-25H,3,8-9,14-16,18,20-21H2,(H,29,34)(H2,30,31,32,33);(H,6,7)/t25-;/m0./s1.
What are the key properties of (2S)-2-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]-3-phenyl-N-(2-phenylethyl)propanamide;2,2,2-trifluoroacetic acid?
(2S)-2-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]-3-phenyl-N-(2-phenylethyl)propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 571.64 g/mol, XLogP of 5.48, 11 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]-3-phenyl-N-(2-phenylethyl)propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44527710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).