(2S)-2-[(2-anilino-6-methylpyrimidin-4-yl)amino]-4-methyl-N-[(4-methylphenyl)methyl]pentanamide;2,2,2-trifluoroacetic acid

C27H32F3N5O3 — CID 44527756

IUPAC(2S)-2-[(2-anilino-6-methylpyrimidin-4-yl)amino]-4-methyl-N-[(4-methylphenyl)methyl]pentanamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CNC(=O)[C@H](CC(C)C)Nc2cc(C)nc(Nc3ccccc3)n2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H31N5O.C2HF3O2/c1-17(2)14-22(24(31)26-16-20-12-10-18(3)11-13-20)29-23-15-19(4)27-25(30-23)28-21-8-6-5-7-9-21;3-2(4,5)1(6)7/h5-13,15,17,22H,14,16H2,1-4H3,(H,26,31)(H2,27,28,29,30);(H,6,7)/t22-;/m0./s1
InChIKeyDHOJSZDLIKKVLF-FTBISJDPSA-N
MW531.58 g/mol
LogP5.61
Rot. Bonds9

About (2S)-2-[(2-anilino-6-methylpyrimidin-4-yl)amino]-4-methyl-N-[(4-methylphenyl)methyl]pentanamide;2,2,2-trifluoroacetic acid

(2S)-2-[(2-anilino-6-methylpyrimidin-4-yl)amino]-4-methyl-N-[(4-methylphenyl)methyl]pentanamide;2,2,2-trifluoroacetic acid (PubChem CID 44527756) has the molecular formula C27H32F3N5O3 and a molecular weight of 531.58 g/mol. Its IUPAC name is (2S)-2-[(2-anilino-6-methylpyrimidin-4-yl)amino]-4-methyl-N-[(4-methylphenyl)methyl]pentanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-[(2-anilino-6-methylpyrimidin-4-yl)amino]-4-methyl-N-[(4-methylphenyl)methyl]pentanamide;2,2,2-trifluoroacetic acid
PubChem CID44527756
Molecular FormulaC27H32F3N5O3
Molecular Weight531.58 g/mol
Exact Mass531.25
IUPAC Name(2S)-2-[(2-anilino-6-methylpyrimidin-4-yl)amino]-4-methyl-N-[(4-methylphenyl)methyl]pentanamide;2,2,2-trifluoroacetic acid
SMILESCc1ccc(CNC(=O)[C@H](CC(C)C)Nc2cc(C)nc(Nc3ccccc3)n2)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H31N5O.C2HF3O2/c1-17(2)14-22(24(31)26-16-20-12-10-18(3)11-13-20)29-23-15-19(4)27-25(30-23)28-21-8-6-5-7-9-21;3-2(4,5)1(6)7/h5-13,15,17,22H,14,16H2,1-4H3,(H,26,31)(H2,27,28,29,30);(H,6,7)/t22-;/m0./s1
InChIKeyDHOJSZDLIKKVLF-FTBISJDPSA-N
XLogP5.61
TPSA116.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.58
LogP ≤ 55.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-anilino-6-methylpyrimidin-4-yl)amino]-4-methyl-N-[(4-methylphenyl)methyl]pentanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-[(2-anilino-6-methylpyrimidin-4-yl)amino]-4-methyl-N-[(4-methylphenyl)methyl]pentanamide;2,2,2-trifluoroacetic acid (CID 44527756) is (2S)-2-[(2-anilino-6-methylpyrimidin-4-yl)amino]-4-methyl-N-[(4-methylphenyl)methyl]pentanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-[(2-anilino-6-methylpyrimidin-4-yl)amino]-4-methyl-N-[(4-methylphenyl)methyl]pentanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-[(2-anilino-6-methylpyrimidin-4-yl)amino]-4-methyl-N-[(4-methylphenyl)methyl]pentanamide;2,2,2-trifluoroacetic acid is Cc1ccc(CNC(=O)[C@H](CC(C)C)Nc2cc(C)nc(Nc3ccccc3)n2)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-2-[(2-anilino-6-methylpyrimidin-4-yl)amino]-4-methyl-N-[(4-methylphenyl)methyl]pentanamide;2,2,2-trifluoroacetic acid?
The InChIKey is DHOJSZDLIKKVLF-FTBISJDPSA-N. The full InChI is InChI=1S/C25H31N5O.C2HF3O2/c1-17(2)14-22(24(31)26-16-20-12-10-18(3)11-13-20)29-23-15-19(4)27-25(30-23)28-21-8-6-5-7-9-21;3-2(4,5)1(6)7/h5-13,15,17,22H,14,16H2,1-4H3,(H,26,31)(H2,27,28,29,30);(H,6,7)/t22-;/m0./s1.
What are the key properties of (2S)-2-[(2-anilino-6-methylpyrimidin-4-yl)amino]-4-methyl-N-[(4-methylphenyl)methyl]pentanamide;2,2,2-trifluoroacetic acid?
(2S)-2-[(2-anilino-6-methylpyrimidin-4-yl)amino]-4-methyl-N-[(4-methylphenyl)methyl]pentanamide;2,2,2-trifluoroacetic acid has a molecular weight of 531.58 g/mol, XLogP of 5.61, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-anilino-6-methylpyrimidin-4-yl)amino]-4-methyl-N-[(4-methylphenyl)methyl]pentanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44527756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).