(2S)-4-methyl-2-[[6-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]amino]-N-(2-phenylethyl)pentanamide;2,2,2-trifluoroacetic acid

C26H38F3N5O3 — CID 44527813

IUPAC(2S)-4-methyl-2-[[6-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]amino]-N-(2-phenylethyl)pentanamide;2,2,2-trifluoroacetic acid
SMILESCCCC(C)Nc1nc(C)cc(N[C@@H](CC(C)C)C(=O)NCCc2ccccc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H37N5O.C2HF3O2/c1-6-10-18(4)26-24-27-19(5)16-22(29-24)28-21(15-17(2)3)23(30)25-14-13-20-11-8-7-9-12-20;3-2(4,5)1(6)7/h7-9,11-12,16-18,21H,6,10,13-15H2,1-5H3,(H,25,30)(H2,26,27,28,29);(H,6,7)/t18?,21-;/m0./s1
InChIKeyRNPHDLNBXYVOFY-ATZNIPBWSA-N
MW525.62 g/mol
LogP5.20
Rot. Bonds12

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

(2S)-4-methyl-2-[[6-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]amino]-N-(2-phenylethyl)pentanamide;2,2,2-trifluoroacetic acid (PubChem CID 44527813) has the molecular formula C26H38F3N5O3 and a molecular weight of 525.62 g/mol. Its IUPAC name is (2S)-4-methyl-2-[[6-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]amino]-N-(2-phenylethyl)pentanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-4-methyl-2-[[6-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]amino]-N-(2-phenylethyl)pentanamide;2,2,2-trifluoroacetic acid
PubChem CID44527813
Molecular FormulaC26H38F3N5O3
Molecular Weight525.62 g/mol
Exact Mass525.29
IUPAC Name(2S)-4-methyl-2-[[6-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]amino]-N-(2-phenylethyl)pentanamide;2,2,2-trifluoroacetic acid
SMILESCCCC(C)Nc1nc(C)cc(N[C@@H](CC(C)C)C(=O)NCCc2ccccc2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C24H37N5O.C2HF3O2/c1-6-10-18(4)26-24-27-19(5)16-22(29-24)28-21(15-17(2)3)23(30)25-14-13-20-11-8-7-9-12-20;3-2(4,5)1(6)7/h7-9,11-12,16-18,21H,6,10,13-15H2,1-5H3,(H,25,30)(H2,26,27,28,29);(H,6,7)/t18?,21-;/m0./s1
InChIKeyRNPHDLNBXYVOFY-ATZNIPBWSA-N
XLogP5.20
TPSA116.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.62
LogP ≤ 55.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-methyl-2-[[6-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]amino]-N-(2-phenylethyl)pentanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-4-methyl-2-[[6-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]amino]-N-(2-phenylethyl)pentanamide;2,2,2-trifluoroacetic acid (CID 44527813) is (2S)-4-methyl-2-[[6-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]amino]-N-(2-phenylethyl)pentanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-4-methyl-2-[[6-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]amino]-N-(2-phenylethyl)pentanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-4-methyl-2-[[6-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]amino]-N-(2-phenylethyl)pentanamide;2,2,2-trifluoroacetic acid is CCCC(C)Nc1nc(C)cc(N[C@@H](CC(C)C)C(=O)NCCc2ccccc2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-4-methyl-2-[[6-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]amino]-N-(2-phenylethyl)pentanamide;2,2,2-trifluoroacetic acid?
The InChIKey is RNPHDLNBXYVOFY-ATZNIPBWSA-N. The full InChI is InChI=1S/C24H37N5O.C2HF3O2/c1-6-10-18(4)26-24-27-19(5)16-22(29-24)28-21(15-17(2)3)23(30)25-14-13-20-11-8-7-9-12-20;3-2(4,5)1(6)7/h7-9,11-12,16-18,21H,6,10,13-15H2,1-5H3,(H,25,30)(H2,26,27,28,29);(H,6,7)/t18?,21-;/m0./s1.
What are the key properties of (2S)-4-methyl-2-[[6-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]amino]-N-(2-phenylethyl)pentanamide;2,2,2-trifluoroacetic acid?
(2S)-4-methyl-2-[[6-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]amino]-N-(2-phenylethyl)pentanamide;2,2,2-trifluoroacetic acid has a molecular weight of 525.62 g/mol, XLogP of 5.20, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-methyl-2-[[6-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]amino]-N-(2-phenylethyl)pentanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44527813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).