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

C28H29F3N6O3S — CID 44527913

IUPAC(2S)-2-[[6-methyl-2-(2-pyridin-3-ylethylamino)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(NCCc2cccnc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H28N6OS.C2HF3O2/c1-19-15-24(32-26(30-19)28-13-11-21-9-5-12-27-17-21)31-23(16-20-7-3-2-4-8-20)25(33)29-18-22-10-6-14-34-22;3-2(4,5)1(6)7/h2-10,12,14-15,17,23H,11,13,16,18H2,1H3,(H,29,33)(H2,28,30,31,32);(H,6,7)/t23-;/m0./s1
InChIKeyFXPUCUGMHKUSMZ-BQAIUKQQSA-N
MW586.64 g/mol
LogP4.87
Rot. Bonds11

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

(2S)-2-[[6-methyl-2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]amino]-3-phenyl-N-(thiophen-2-ylmethyl)propanamide;2,2,2-trifluoroacetic acid (PubChem CID 44527913) has the molecular formula C28H29F3N6O3S and a molecular weight of 586.64 g/mol. Its IUPAC name is (2S)-2-[[6-methyl-2-(2-pyridin-3-ylethylamino)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-pyridin-3-ylethylamino)pyrimidin-4-yl]amino]-3-phenyl-N-(thiophen-2-ylmethyl)propanamide;2,2,2-trifluoroacetic acid
PubChem CID44527913
Molecular FormulaC28H29F3N6O3S
Molecular Weight586.64 g/mol
Exact Mass586.20
IUPAC Name(2S)-2-[[6-methyl-2-(2-pyridin-3-ylethylamino)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(NCCc2cccnc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H28N6OS.C2HF3O2/c1-19-15-24(32-26(30-19)28-13-11-21-9-5-12-27-17-21)31-23(16-20-7-3-2-4-8-20)25(33)29-18-22-10-6-14-34-22;3-2(4,5)1(6)7/h2-10,12,14-15,17,23H,11,13,16,18H2,1H3,(H,29,33)(H2,28,30,31,32);(H,6,7)/t23-;/m0./s1
InChIKeyFXPUCUGMHKUSMZ-BQAIUKQQSA-N
XLogP4.87
TPSA129.13 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.64
LogP ≤ 54.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (2S)-2-[[6-methyl-2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]amino]-3-phenyl-N-(thiophen-2-ylmethyl)propanamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[6-methyl-2-(2-pyridin-3-ylethylamino)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-pyridin-3-ylethylamino)pyrimidin-4-yl]amino]-3-phenyl-N-(thiophen-2-ylmethyl)propanamide;2,2,2-trifluoroacetic acid (CID 44527913) is (2S)-2-[[6-methyl-2-(2-pyridin-3-ylethylamino)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-pyridin-3-ylethylamino)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-pyridin-3-ylethylamino)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(NCCc2cccnc2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-[[6-methyl-2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]amino]-3-phenyl-N-(thiophen-2-ylmethyl)propanamide;2,2,2-trifluoroacetic acid?
The InChIKey is FXPUCUGMHKUSMZ-BQAIUKQQSA-N. The full InChI is InChI=1S/C26H28N6OS.C2HF3O2/c1-19-15-24(32-26(30-19)28-13-11-21-9-5-12-27-17-21)31-23(16-20-7-3-2-4-8-20)25(33)29-18-22-10-6-14-34-22;3-2(4,5)1(6)7/h2-10,12,14-15,17,23H,11,13,16,18H2,1H3,(H,29,33)(H2,28,30,31,32);(H,6,7)/t23-;/m0./s1.
What are the key properties of (2S)-2-[[6-methyl-2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]amino]-3-phenyl-N-(thiophen-2-ylmethyl)propanamide;2,2,2-trifluoroacetic acid?
(2S)-2-[[6-methyl-2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]amino]-3-phenyl-N-(thiophen-2-ylmethyl)propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 586.64 g/mol, XLogP of 4.87, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[6-methyl-2-(2-pyridin-3-ylethylamino)pyrimidin-4-yl]amino]-3-phenyl-N-(thiophen-2-ylmethyl)propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44527913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).