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

C23H38F3N5O3 — CID 44528046

IUPAC(2S)-N-cyclopentyl-4-methyl-2-[[6-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]amino]pentanamide;2,2,2-trifluoroacetic acid
SMILESCCCC(C)Nc1nc(C)cc(N[C@@H](CC(C)C)C(=O)NC2CCCC2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H37N5O.C2HF3O2/c1-6-9-15(4)22-21-23-16(5)13-19(26-21)25-18(12-14(2)3)20(27)24-17-10-7-8-11-17;3-2(4,5)1(6)7/h13-15,17-18H,6-12H2,1-5H3,(H,24,27)(H2,22,23,25,26);(H,6,7)/t15?,18-;/m0./s1
InChIKeyLKQIUNHCAVGAIZ-PBCDJRLTSA-N
MW489.58 g/mol
LogP4.90
Rot. Bonds10

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

(2S)-N-cyclopentyl-4-methyl-2-[[6-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]amino]pentanamide;2,2,2-trifluoroacetic acid (PubChem CID 44528046) has the molecular formula C23H38F3N5O3 and a molecular weight of 489.58 g/mol. Its IUPAC name is (2S)-N-cyclopentyl-4-methyl-2-[[6-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]amino]pentanamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-N-cyclopentyl-4-methyl-2-[[6-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]amino]pentanamide;2,2,2-trifluoroacetic acid
PubChem CID44528046
Molecular FormulaC23H38F3N5O3
Molecular Weight489.58 g/mol
Exact Mass489.29
IUPAC Name(2S)-N-cyclopentyl-4-methyl-2-[[6-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]amino]pentanamide;2,2,2-trifluoroacetic acid
SMILESCCCC(C)Nc1nc(C)cc(N[C@@H](CC(C)C)C(=O)NC2CCCC2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H37N5O.C2HF3O2/c1-6-9-15(4)22-21-23-16(5)13-19(26-21)25-18(12-14(2)3)20(27)24-17-10-7-8-11-17;3-2(4,5)1(6)7/h13-15,17-18H,6-12H2,1-5H3,(H,24,27)(H2,22,23,25,26);(H,6,7)/t15?,18-;/m0./s1
InChIKeyLKQIUNHCAVGAIZ-PBCDJRLTSA-N
XLogP4.90
TPSA116.24 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.58
LogP ≤ 54.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-cyclopentyl-4-methyl-2-[[6-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]amino]pentanamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-N-cyclopentyl-4-methyl-2-[[6-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]amino]pentanamide;2,2,2-trifluoroacetic acid (CID 44528046) is (2S)-N-cyclopentyl-4-methyl-2-[[6-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]amino]pentanamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-N-cyclopentyl-4-methyl-2-[[6-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]amino]pentanamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-N-cyclopentyl-4-methyl-2-[[6-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]amino]pentanamide;2,2,2-trifluoroacetic acid is CCCC(C)Nc1nc(C)cc(N[C@@H](CC(C)C)C(=O)NC2CCCC2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of (2S)-N-cyclopentyl-4-methyl-2-[[6-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]amino]pentanamide;2,2,2-trifluoroacetic acid?
The InChIKey is LKQIUNHCAVGAIZ-PBCDJRLTSA-N. The full InChI is InChI=1S/C21H37N5O.C2HF3O2/c1-6-9-15(4)22-21-23-16(5)13-19(26-21)25-18(12-14(2)3)20(27)24-17-10-7-8-11-17;3-2(4,5)1(6)7/h13-15,17-18H,6-12H2,1-5H3,(H,24,27)(H2,22,23,25,26);(H,6,7)/t15?,18-;/m0./s1.
What are the key properties of (2S)-N-cyclopentyl-4-methyl-2-[[6-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]amino]pentanamide;2,2,2-trifluoroacetic acid?
(2S)-N-cyclopentyl-4-methyl-2-[[6-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]amino]pentanamide;2,2,2-trifluoroacetic acid has a molecular weight of 489.58 g/mol, XLogP of 4.90, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-cyclopentyl-4-methyl-2-[[6-methyl-2-(pentan-2-ylamino)pyrimidin-4-yl]amino]pentanamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 44528046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).