(2S)-N-(4-methoxyphenyl)-4-methyl-2-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]pentanamide;2,2,2-trifluoroacetic acid

C28H34F3N5O4 — CID 44527831

IUPAC(2S)-N-(4-methoxyphenyl)-4-methyl-2-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]pentanamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(NC(=O)[C@H](CC(C)C)Nc2cc(C)nc(NCCc3ccccc3)n2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H33N5O2.C2HF3O2/c1-18(2)16-23(25(32)29-21-10-12-22(33-4)13-11-21)30-24-17-19(3)28-26(31-24)27-15-14-20-8-6-5-7-9-20;3-2(4,5)1(6)7/h5-13,17-18,23H,14-16H2,1-4H3,(H,29,32)(H2,27,28,30,31);(H,6,7)/t23-;/m0./s1
InChIKeyMQPQWWKXNAVSNI-BQAIUKQQSA-N
MW561.61 g/mol
LogP5.55
Rot. Bonds11

About (2S)-N-(4-methoxyphenyl)-4-methyl-2-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]pentanamide;2,2,2-trifluoroacetic acid

(2S)-N-(4-methoxyphenyl)-4-methyl-2-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]pentanamide;2,2,2-trifluoroacetic acid (PubChem CID 44527831) has the molecular formula C28H34F3N5O4 and a molecular weight of 561.61 g/mol. Its IUPAC name is (2S)-N-(4-methoxyphenyl)-4-methyl-2-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]pentanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-N-(4-methoxyphenyl)-4-methyl-2-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]pentanamide;2,2,2-trifluoroacetic acid
PubChem CID44527831
Molecular FormulaC28H34F3N5O4
Molecular Weight561.61 g/mol
Exact Mass561.26
IUPAC Name(2S)-N-(4-methoxyphenyl)-4-methyl-2-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]pentanamide;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(NC(=O)[C@H](CC(C)C)Nc2cc(C)nc(NCCc3ccccc3)n2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H33N5O2.C2HF3O2/c1-18(2)16-23(25(32)29-21-10-12-22(33-4)13-11-21)30-24-17-19(3)28-26(31-24)27-15-14-20-8-6-5-7-9-20;3-2(4,5)1(6)7/h5-13,17-18,23H,14-16H2,1-4H3,(H,29,32)(H2,27,28,30,31);(H,6,7)/t23-;/m0./s1
InChIKeyMQPQWWKXNAVSNI-BQAIUKQQSA-N
XLogP5.55
TPSA125.47 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.61
LogP ≤ 55.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

(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
(2S)-4-methyl-2-[[6-methyl-2-(2-phenoxyethylamino)pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)pentanamide
CID 44527798
(2S)-2-[[2-[2-(2-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]-N-(2-phenoxyethyl)-3-phenylpropanamide
CID 44527981
(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)-4-methyl-2-[[6-methyl-2-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]-N-(2-phenoxyethyl)pentanamide
CID 44528041
2-N-[2-(4-methoxyphenyl)ethyl]-6-methyl-4-N-(3-phenylpropyl)pyrimidine-2,4-diamine
CID 112921379
4-N-[2-(4-methoxyphenyl)ethyl]-6-methyl-2-N-(1-phenylethyl)pyrimidine-2,4-diamine
CID 112916769
1-[4-[[2-[2-(4-methoxyphenyl)ethylamino]-6-methylpyrimidin-4-yl]amino]phenyl]ethanone
CID 112921437
2-[2-(4-fluorophenyl)ethylamino]-N-(4-methoxyphenyl)-6-methylpyrimidine-4-carboxamide
CID 109330842
(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
4-N-[2-(3-methoxyphenyl)ethyl]-2-N-[2-(4-methoxyphenyl)ethyl]-6-methylpyrimidine-2,4-diamine
CID 112921111
2-[2-(4-methoxyphenyl)ethylamino]-6-methylpyrimidine-4-carboxylic acid
CID 107553220

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-methoxyphenyl)-4-methyl-2-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]pentanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-N-(4-methoxyphenyl)-4-methyl-2-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]pentanamide;2,2,2-trifluoroacetic acid (CID 44527831) is (2S)-N-(4-methoxyphenyl)-4-methyl-2-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]pentanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-N-(4-methoxyphenyl)-4-methyl-2-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]pentanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-N-(4-methoxyphenyl)-4-methyl-2-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]pentanamide;2,2,2-trifluoroacetic acid is COc1ccc(NC(=O)[C@H](CC(C)C)Nc2cc(C)nc(NCCc3ccccc3)n2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-N-(4-methoxyphenyl)-4-methyl-2-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]pentanamide;2,2,2-trifluoroacetic acid?
The InChIKey is MQPQWWKXNAVSNI-BQAIUKQQSA-N. The full InChI is InChI=1S/C26H33N5O2.C2HF3O2/c1-18(2)16-23(25(32)29-21-10-12-22(33-4)13-11-21)30-24-17-19(3)28-26(31-24)27-15-14-20-8-6-5-7-9-20;3-2(4,5)1(6)7/h5-13,17-18,23H,14-16H2,1-4H3,(H,29,32)(H2,27,28,30,31);(H,6,7)/t23-;/m0./s1.
What are the key properties of (2S)-N-(4-methoxyphenyl)-4-methyl-2-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]pentanamide;2,2,2-trifluoroacetic acid?
(2S)-N-(4-methoxyphenyl)-4-methyl-2-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]pentanamide;2,2,2-trifluoroacetic acid has a molecular weight of 561.61 g/mol, XLogP of 5.55, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(4-methoxyphenyl)-4-methyl-2-[[6-methyl-2-(2-phenylethylamino)pyrimidin-4-yl]amino]pentanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44527831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).