(2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-[(3-fluorophenyl)methyl]-4-methylpentanamide;2,2,2-trifluoroacetic acid

C28H32F5N5O3 — CID 44527859

IUPAC(2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-[(3-fluorophenyl)methyl]-4-methylpentanamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(N[C@@H](CC(C)C)C(=O)NCc2cccc(F)c2)nc(NCCc2ccc(F)cc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H31F2N5O.C2HF3O2/c1-17(2)13-23(25(34)30-16-20-5-4-6-22(28)15-20)32-24-14-18(3)31-26(33-24)29-12-11-19-7-9-21(27)10-8-19;3-2(4,5)1(6)7/h4-10,14-15,17,23H,11-13,16H2,1-3H3,(H,30,34)(H2,29,31,32,33);(H,6,7)/t23-;/m0./s1
InChIKeyFNBNHJJQGNJVLA-BQAIUKQQSA-N
MW581.59 g/mol
LogP5.49
Rot. Bonds11

About (2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-[(3-fluorophenyl)methyl]-4-methylpentanamide;2,2,2-trifluoroacetic acid

(2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-[(3-fluorophenyl)methyl]-4-methylpentanamide;2,2,2-trifluoroacetic acid (PubChem CID 44527859) has the molecular formula C28H32F5N5O3 and a molecular weight of 581.59 g/mol. Its IUPAC name is (2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-[(3-fluorophenyl)methyl]-4-methylpentanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-[(3-fluorophenyl)methyl]-4-methylpentanamide;2,2,2-trifluoroacetic acid
PubChem CID44527859
Molecular FormulaC28H32F5N5O3
Molecular Weight581.59 g/mol
Exact Mass581.24
IUPAC Name(2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-[(3-fluorophenyl)methyl]-4-methylpentanamide;2,2,2-trifluoroacetic acid
SMILESCc1cc(N[C@@H](CC(C)C)C(=O)NCc2cccc(F)c2)nc(NCCc2ccc(F)cc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H31F2N5O.C2HF3O2/c1-17(2)13-23(25(34)30-16-20-5-4-6-22(28)15-20)32-24-14-18(3)31-26(33-24)29-12-11-19-7-9-21(27)10-8-19;3-2(4,5)1(6)7/h4-10,14-15,17,23H,11-13,16H2,1-3H3,(H,30,34)(H2,29,31,32,33);(H,6,7)/t23-;/m0./s1
InChIKeyFNBNHJJQGNJVLA-BQAIUKQQSA-N
XLogP5.49
TPSA116.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.59
LogP ≤ 55.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(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
(2S)-N-(4-methoxyphenyl)-4-methyl-2-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]pentanamide;2,2,2-trifluoroacetic acid
CID 44527831
3-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-[(3-fluorophenyl)methyl]propanamide
CID 44527838
(2S)-2-[[6-methyl-2-[(2-methylphenyl)methylamino]pyrimidin-4-yl]amino]-N-[(4-methylphenyl)methyl]-3-phenylpropanamide;2,2,2-trifluoroacetic acid
CID 44528066
(2S)-4-methyl-2-[[6-methyl-2-(2-phenoxyethylamino)pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)pentanamide
CID 44527798
2-N-[2-(4-fluorophenyl)ethyl]-6-methyl-4-N-(2-phenylethyl)pyrimidine-2,4-diamine
CID 112920032
3-[(2-anilino-6-methylpyrimidin-4-yl)amino]-N-[(3-fluorophenyl)methyl]propanamide;2,2,2-trifluoroacetic acid
CID 44527736
2-N-[2-(4-fluorophenyl)ethyl]-6-methyl-4-N-(2-methylpropyl)pyrimidine-2,4-diamine
CID 112908502
(2S)-2-[[2-[2-(2-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide
CID 44527981
2-N-[2-(4-fluorophenyl)ethyl]-6-methyl-4-N-(3-methylbutyl)pyrimidine-2,4-diamine
CID 112920855
2-N-[2-(4-fluorophenyl)ethyl]-6-methyl-4-N-(3-phenylpropyl)pyrimidine-2,4-diamine
CID 112920850
4-N-[2-(4-fluorophenyl)ethyl]-2-N-[2-(3-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112920736

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-[(3-fluorophenyl)methyl]-4-methylpentanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-[(3-fluorophenyl)methyl]-4-methylpentanamide;2,2,2-trifluoroacetic acid (CID 44527859) is (2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-[(3-fluorophenyl)methyl]-4-methylpentanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-[(3-fluorophenyl)methyl]-4-methylpentanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-[(3-fluorophenyl)methyl]-4-methylpentanamide;2,2,2-trifluoroacetic acid is Cc1cc(N[C@@H](CC(C)C)C(=O)NCc2cccc(F)c2)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]-N-[(3-fluorophenyl)methyl]-4-methylpentanamide;2,2,2-trifluoroacetic acid?
The InChIKey is FNBNHJJQGNJVLA-BQAIUKQQSA-N. The full InChI is InChI=1S/C26H31F2N5O.C2HF3O2/c1-17(2)13-23(25(34)30-16-20-5-4-6-22(28)15-20)32-24-14-18(3)31-26(33-24)29-12-11-19-7-9-21(27)10-8-19;3-2(4,5)1(6)7/h4-10,14-15,17,23H,11-13,16H2,1-3H3,(H,30,34)(H2,29,31,32,33);(H,6,7)/t23-;/m0./s1.
What are the key properties of (2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-[(3-fluorophenyl)methyl]-4-methylpentanamide;2,2,2-trifluoroacetic acid?
(2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-[(3-fluorophenyl)methyl]-4-methylpentanamide;2,2,2-trifluoroacetic acid has a molecular weight of 581.59 g/mol, XLogP of 5.49, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[2-(4-fluorophenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-[(3-fluorophenyl)methyl]-4-methylpentanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44527859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).