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

C27H32F3N5O3S — CID 44527704

IUPAC(2S)-2-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]-3-phenyl-N-(thiophen-2-ylmethyl)propanamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCc1cccs1)[C@H](Cc1ccccc1)Nc1ccnc(NCC2CCCCC2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H31N5OS.C2HF3O2/c31-24(27-18-21-12-7-15-32-21)22(16-19-8-3-1-4-9-19)29-23-13-14-26-25(30-23)28-17-20-10-5-2-6-11-20;3-2(4,5)1(6)7/h1,3-4,7-9,12-15,20,22H,2,5-6,10-11,16-18H2,(H,27,31)(H2,26,28,29,30);(H,6,7)/t22-;/m0./s1
InChIKeyAFHWLZQWXXVDSH-FTBISJDPSA-N
MW563.65 g/mol
LogP5.50
Rot. Bonds10

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

(2S)-2-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]-3-phenyl-N-(thiophen-2-ylmethyl)propanamide;2,2,2-trifluoroacetic acid (PubChem CID 44527704) has the molecular formula C27H32F3N5O3S and a molecular weight of 563.65 g/mol. Its IUPAC name is (2S)-2-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]-3-phenyl-N-(thiophen-2-ylmethyl)propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]-3-phenyl-N-(thiophen-2-ylmethyl)propanamide;2,2,2-trifluoroacetic acid
PubChem CID44527704
Molecular FormulaC27H32F3N5O3S
Molecular Weight563.65 g/mol
Exact Mass563.22
IUPAC Name(2S)-2-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]-3-phenyl-N-(thiophen-2-ylmethyl)propanamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCc1cccs1)[C@H](Cc1ccccc1)Nc1ccnc(NCC2CCCCC2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H31N5OS.C2HF3O2/c31-24(27-18-21-12-7-15-32-21)22(16-19-8-3-1-4-9-19)29-23-13-14-26-25(30-23)28-17-20-10-5-2-6-11-20;3-2(4,5)1(6)7/h1,3-4,7-9,12-15,20,22H,2,5-6,10-11,16-18H2,(H,27,31)(H2,26,28,29,30);(H,6,7)/t22-;/m0./s1
InChIKeyAFHWLZQWXXVDSH-FTBISJDPSA-N
XLogP5.50
TPSA116.24 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.65
LogP ≤ 55.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]-3-phenyl-N-(thiophen-2-ylmethyl)propanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]-3-phenyl-N-(thiophen-2-ylmethyl)propanamide;2,2,2-trifluoroacetic acid (CID 44527704) is (2S)-2-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]-3-phenyl-N-(thiophen-2-ylmethyl)propanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]-3-phenyl-N-(thiophen-2-ylmethyl)propanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]-3-phenyl-N-(thiophen-2-ylmethyl)propanamide;2,2,2-trifluoroacetic acid is O=C(NCc1cccs1)[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-(thiophen-2-ylmethyl)propanamide;2,2,2-trifluoroacetic acid?
The InChIKey is AFHWLZQWXXVDSH-FTBISJDPSA-N. The full InChI is InChI=1S/C25H31N5OS.C2HF3O2/c31-24(27-18-21-12-7-15-32-21)22(16-19-8-3-1-4-9-19)29-23-13-14-26-25(30-23)28-17-20-10-5-2-6-11-20;3-2(4,5)1(6)7/h1,3-4,7-9,12-15,20,22H,2,5-6,10-11,16-18H2,(H,27,31)(H2,26,28,29,30);(H,6,7)/t22-;/m0./s1.
What are the key properties of (2S)-2-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]-3-phenyl-N-(thiophen-2-ylmethyl)propanamide;2,2,2-trifluoroacetic acid?
(2S)-2-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]-3-phenyl-N-(thiophen-2-ylmethyl)propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 563.65 g/mol, XLogP of 5.50, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(cyclohexylmethylamino)pyrimidin-4-yl]amino]-3-phenyl-N-(thiophen-2-ylmethyl)propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44527704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).