(2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-3-phenyl-N-(thiophen-2-ylmethyl)propanamide;2,2,2-trifluoroacetic acid

C29H29F4N5O3S — CID 44527849

IUPAC(2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-3-phenyl-N-(thiophen-2-ylmethyl)propanamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(N[C@@H](Cc2ccccc2)C(=O)NCc2cccs2)nc(NCCc2ccc(F)cc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H28FN5OS.C2HF3O2/c1-19-16-25(33-27(31-19)29-14-13-20-9-11-22(28)12-10-20)32-24(17-21-6-3-2-4-7-21)26(34)30-18-23-8-5-15-35-23;3-2(4,5)1(6)7/h2-12,15-16,24H,13-14,17-18H2,1H3,(H,30,34)(H2,29,31,32,33);(H,6,7)/t24-;/m0./s1
InChIKeyGEFKGCDWNXVKRY-JIDHJSLPSA-N
MW603.64 g/mol
LogP5.61
Rot. Bonds11

About (2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-3-phenyl-N-(thiophen-2-ylmethyl)propanamide;2,2,2-trifluoroacetic acid

(2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-3-phenyl-N-(thiophen-2-ylmethyl)propanamide;2,2,2-trifluoroacetic acid (PubChem CID 44527849) has the molecular formula C29H29F4N5O3S and a molecular weight of 603.64 g/mol. Its IUPAC name is (2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-3-phenyl-N-(thiophen-2-ylmethyl)propanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-3-phenyl-N-(thiophen-2-ylmethyl)propanamide;2,2,2-trifluoroacetic acid
PubChem CID44527849
Molecular FormulaC29H29F4N5O3S
Molecular Weight603.64 g/mol
Exact Mass603.19
IUPAC Name(2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-3-phenyl-N-(thiophen-2-ylmethyl)propanamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(N[C@@H](Cc2ccccc2)C(=O)NCc2cccs2)nc(NCCc2ccc(F)cc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C27H28FN5OS.C2HF3O2/c1-19-16-25(33-27(31-19)29-14-13-20-9-11-22(28)12-10-20)32-24(17-21-6-3-2-4-7-21)26(34)30-18-23-8-5-15-35-23;3-2(4,5)1(6)7/h2-12,15-16,24H,13-14,17-18H2,1H3,(H,30,34)(H2,29,31,32,33);(H,6,7)/t24-;/m0./s1
InChIKeyGEFKGCDWNXVKRY-JIDHJSLPSA-N
XLogP5.61
TPSA116.24 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.64
LogP ≤ 55.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-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-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-3-phenyl-N-(thiophen-2-ylmethyl)propanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-3-phenyl-N-(thiophen-2-ylmethyl)propanamide;2,2,2-trifluoroacetic acid (CID 44527849) is (2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-3-phenyl-N-(thiophen-2-ylmethyl)propanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-3-phenyl-N-(thiophen-2-ylmethyl)propanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-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(NCCc2ccc(F)cc2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-3-phenyl-N-(thiophen-2-ylmethyl)propanamide;2,2,2-trifluoroacetic acid?
The InChIKey is GEFKGCDWNXVKRY-JIDHJSLPSA-N. The full InChI is InChI=1S/C27H28FN5OS.C2HF3O2/c1-19-16-25(33-27(31-19)29-14-13-20-9-11-22(28)12-10-20)32-24(17-21-6-3-2-4-7-21)26(34)30-18-23-8-5-15-35-23;3-2(4,5)1(6)7/h2-12,15-16,24H,13-14,17-18H2,1H3,(H,30,34)(H2,29,31,32,33);(H,6,7)/t24-;/m0./s1.
What are the key properties of (2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-3-phenyl-N-(thiophen-2-ylmethyl)propanamide;2,2,2-trifluoroacetic acid?
(2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-3-phenyl-N-(thiophen-2-ylmethyl)propanamide;2,2,2-trifluoroacetic acid has a molecular weight of 603.64 g/mol, XLogP of 5.61, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-3-phenyl-N-(thiophen-2-ylmethyl)propanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44527849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).