(2S)-2-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-3-phenyl-N-(thiophen-2-ylmethyl)propanamide;2,2,2-trifluoroacetic acid

C29H30F3N5O3S — CID 44527825

IUPAC(2S)-2-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-3-phenyl-N-(thiophen-2-ylmethyl)propanamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(N[C@@H](Cc2ccccc2)C(=O)NCc2cccs2)nc(NCCc2ccccc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H29N5OS.C2HF3O2/c1-20-17-25(32-27(30-20)28-15-14-21-9-4-2-5-10-21)31-24(18-22-11-6-3-7-12-22)26(33)29-19-23-13-8-16-34-23;3-2(4,5)1(6)7/h2-13,16-17,24H,14-15,18-19H2,1H3,(H,29,33)(H2,28,30,31,32);(H,6,7)/t24-;/m0./s1
InChIKeyHSLCTRAOWYJUCM-JIDHJSLPSA-N
MW585.65 g/mol
LogP5.47
Rot. Bonds11

About (2S)-2-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-3-phenyl-N-(thiophen-2-ylmethyl)propanamide;2,2,2-trifluoroacetic acid

(2S)-2-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-3-phenyl-N-(thiophen-2-ylmethyl)propanamide;2,2,2-trifluoroacetic acid (PubChem CID 44527825) has the molecular formula C29H30F3N5O3S and a molecular weight of 585.65 g/mol. Its IUPAC name is (2S)-2-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-3-phenyl-N-(thiophen-2-ylmethyl)propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-3-phenyl-N-(thiophen-2-ylmethyl)propanamide;2,2,2-trifluoroacetic acid
PubChem CID44527825
Molecular FormulaC29H30F3N5O3S
Molecular Weight585.65 g/mol
Exact Mass585.20
IUPAC Name(2S)-2-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-3-phenyl-N-(thiophen-2-ylmethyl)propanamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(N[C@@H](Cc2ccccc2)C(=O)NCc2cccs2)nc(NCCc2ccccc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H29N5OS.C2HF3O2/c1-20-17-25(32-27(30-20)28-15-14-21-9-4-2-5-10-21)31-24(18-22-11-6-3-7-12-22)26(33)29-19-23-13-8-16-34-23;3-2(4,5)1(6)7/h2-13,16-17,24H,14-15,18-19H2,1H3,(H,29,33)(H2,28,30,31,32);(H,6,7)/t24-;/m0./s1
InChIKeyHSLCTRAOWYJUCM-JIDHJSLPSA-N
XLogP5.47
TPSA116.24 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.65
LogP ≤ 55.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-3-phenyl-N-(thiophen-2-ylmethyl)propanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-3-phenyl-N-(thiophen-2-ylmethyl)propanamide;2,2,2-trifluoroacetic acid (CID 44527825) is (2S)-2-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-3-phenyl-N-(thiophen-2-ylmethyl)propanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-3-phenyl-N-(thiophen-2-ylmethyl)propanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-3-phenyl-N-(thiophen-2-ylmethyl)propanamide;2,2,2-trifluoroacetic acid is Cc1cc(N[C@@H](Cc2ccccc2)C(=O)NCc2cccs2)nc(NCCc2ccccc2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-3-phenyl-N-(thiophen-2-ylmethyl)propanamide;2,2,2-trifluoroacetic acid?
The InChIKey is HSLCTRAOWYJUCM-JIDHJSLPSA-N. The full InChI is InChI=1S/C27H29N5OS.C2HF3O2/c1-20-17-25(32-27(30-20)28-15-14-21-9-4-2-5-10-21)31-24(18-22-11-6-3-7-12-22)26(33)29-19-23-13-8-16-34-23;3-2(4,5)1(6)7/h2-13,16-17,24H,14-15,18-19H2,1H3,(H,29,33)(H2,28,30,31,32);(H,6,7)/t24-;/m0./s1.
What are the key properties of (2S)-2-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-3-phenyl-N-(thiophen-2-ylmethyl)propanamide;2,2,2-trifluoroacetic acid?
(2S)-2-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-3-phenyl-N-(thiophen-2-ylmethyl)propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 585.65 g/mol, XLogP of 5.47, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]-3-phenyl-N-(thiophen-2-ylmethyl)propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44527825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).