2-[(3S,5R)-5-[2-(dimethylamino)-2-oxoethyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidin-3-yl]-N,N-dimethylacetamide

C26H38N6O5 — CID 142727190

IUPAC2-[(3S,5R)-5-[2-(dimethylamino)-2-oxoethyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidin-3-yl]-N,N-dimethylacetamide
SMILESCOc1cc(Nc2nccc(N3C[C@H](CC(=O)N(C)C)C[C@H](CC(=O)N(C)C)C3)n2)cc(OC)c1OC
InChIInChI=1S/C26H38N6O5/c1-30(2)23(33)11-17-10-18(12-24(34)31(3)4)16-32(15-17)22-8-9-27-26(29-22)28-19-13-20(35-5)25(37-7)21(14-19)36-6/h8-9,13-14,17-18H,10-12,15-16H2,1-7H3,(H,27,28,29)/t17-,18+
InChIKeySJEGWJXKLIQARI-HDICACEKSA-N
MW514.63 g/mol
LogP2.65
Rot. Bonds10

About 2-[(3S,5R)-5-[2-(dimethylamino)-2-oxoethyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidin-3-yl]-N,N-dimethylacetamide

2-[(3S,5R)-5-[2-(dimethylamino)-2-oxoethyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidin-3-yl]-N,N-dimethylacetamide (PubChem CID 142727190) has the molecular formula C26H38N6O5 and a molecular weight of 514.63 g/mol. Its IUPAC name is 2-[(3S,5R)-5-[2-(dimethylamino)-2-oxoethyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidin-3-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[(3S,5R)-5-[2-(dimethylamino)-2-oxoethyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidin-3-yl]-N,N-dimethylacetamide
PubChem CID142727190
Molecular FormulaC26H38N6O5
Molecular Weight514.63 g/mol
Exact Mass514.29
IUPAC Name2-[(3S,5R)-5-[2-(dimethylamino)-2-oxoethyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidin-3-yl]-N,N-dimethylacetamide
SMILESCOc1cc(Nc2nccc(N3C[C@H](CC(=O)N(C)C)C[C@H](CC(=O)N(C)C)C3)n2)cc(OC)c1OC
InChIInChI=1S/C26H38N6O5/c1-30(2)23(33)11-17-10-18(12-24(34)31(3)4)16-32(15-17)22-8-9-27-26(29-22)28-19-13-20(35-5)25(37-7)21(14-19)36-6/h8-9,13-14,17-18H,10-12,15-16H2,1-7H3,(H,27,28,29)/t17-,18+
InChIKeySJEGWJXKLIQARI-HDICACEKSA-N
XLogP2.65
TPSA109.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.63
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,5R)-5-[2-(dimethylamino)-2-oxoethyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidin-3-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[(3S,5R)-5-[2-(dimethylamino)-2-oxoethyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidin-3-yl]-N,N-dimethylacetamide (CID 142727190) is 2-[(3S,5R)-5-[2-(dimethylamino)-2-oxoethyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidin-3-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[(3S,5R)-5-[2-(dimethylamino)-2-oxoethyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidin-3-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[(3S,5R)-5-[2-(dimethylamino)-2-oxoethyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidin-3-yl]-N,N-dimethylacetamide is COc1cc(Nc2nccc(N3C[C@H](CC(=O)N(C)C)C[C@H](CC(=O)N(C)C)C3)n2)cc(OC)c1OC.
What is the InChIKey of 2-[(3S,5R)-5-[2-(dimethylamino)-2-oxoethyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidin-3-yl]-N,N-dimethylacetamide?
The InChIKey is SJEGWJXKLIQARI-HDICACEKSA-N. The full InChI is InChI=1S/C26H38N6O5/c1-30(2)23(33)11-17-10-18(12-24(34)31(3)4)16-32(15-17)22-8-9-27-26(29-22)28-19-13-20(35-5)25(37-7)21(14-19)36-6/h8-9,13-14,17-18H,10-12,15-16H2,1-7H3,(H,27,28,29)/t17-,18+.
What are the key properties of 2-[(3S,5R)-5-[2-(dimethylamino)-2-oxoethyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidin-3-yl]-N,N-dimethylacetamide?
2-[(3S,5R)-5-[2-(dimethylamino)-2-oxoethyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidin-3-yl]-N,N-dimethylacetamide has a molecular weight of 514.63 g/mol, XLogP of 2.65, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,5R)-5-[2-(dimethylamino)-2-oxoethyl]-1-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperidin-3-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 142727190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).