7-(1-acetylpiperidin-4-yl)-5,5-dimethyl-2-(pyridin-3-ylamino)pyrrolo[2,3-d]pyrimidin-6-one

C20H24N6O2 — CID 134129875

IUPAC7-(1-acetylpiperidin-4-yl)-5,5-dimethyl-2-(pyridin-3-ylamino)pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC(=O)N1CCC(N2C(=O)C(C)(C)c3cnc(Nc4cccnc4)nc32)CC1
InChIInChI=1S/C20H24N6O2/c1-13(27)25-9-6-15(7-10-25)26-17-16(20(2,3)18(26)28)12-22-19(24-17)23-14-5-4-8-21-11-14/h4-5,8,11-12,15H,6-7,9-10H2,1-3H3,(H,22,23,24)
InChIKeyXWFGQJYJKNNTLZ-UHFFFAOYSA-N
MW380.45 g/mol
LogP2.25
Rot. Bonds3

About 7-(1-acetylpiperidin-4-yl)-5,5-dimethyl-2-(pyridin-3-ylamino)pyrrolo[2,3-d]pyrimidin-6-one

7-(1-acetylpiperidin-4-yl)-5,5-dimethyl-2-(pyridin-3-ylamino)pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 134129875) has the molecular formula C20H24N6O2 and a molecular weight of 380.45 g/mol. Its IUPAC name is 7-(1-acetylpiperidin-4-yl)-5,5-dimethyl-2-(pyridin-3-ylamino)pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name7-(1-acetylpiperidin-4-yl)-5,5-dimethyl-2-(pyridin-3-ylamino)pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID134129875
Molecular FormulaC20H24N6O2
Molecular Weight380.45 g/mol
Exact Mass380.20
IUPAC Name7-(1-acetylpiperidin-4-yl)-5,5-dimethyl-2-(pyridin-3-ylamino)pyrrolo[2,3-d]pyrimidin-6-one
SMILESCC(=O)N1CCC(N2C(=O)C(C)(C)c3cnc(Nc4cccnc4)nc32)CC1
InChIInChI=1S/C20H24N6O2/c1-13(27)25-9-6-15(7-10-25)26-17-16(20(2,3)18(26)28)12-22-19(24-17)23-14-5-4-8-21-11-14/h4-5,8,11-12,15H,6-7,9-10H2,1-3H3,(H,22,23,24)
InChIKeyXWFGQJYJKNNTLZ-UHFFFAOYSA-N
XLogP2.25
TPSA91.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(1-acetylpiperidin-4-yl)-5,5-dimethyl-2-(pyridin-3-ylamino)pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 7-(1-acetylpiperidin-4-yl)-5,5-dimethyl-2-(pyridin-3-ylamino)pyrrolo[2,3-d]pyrimidin-6-one (CID 134129875) is 7-(1-acetylpiperidin-4-yl)-5,5-dimethyl-2-(pyridin-3-ylamino)pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 7-(1-acetylpiperidin-4-yl)-5,5-dimethyl-2-(pyridin-3-ylamino)pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 7-(1-acetylpiperidin-4-yl)-5,5-dimethyl-2-(pyridin-3-ylamino)pyrrolo[2,3-d]pyrimidin-6-one is CC(=O)N1CCC(N2C(=O)C(C)(C)c3cnc(Nc4cccnc4)nc32)CC1.
What is the InChIKey of 7-(1-acetylpiperidin-4-yl)-5,5-dimethyl-2-(pyridin-3-ylamino)pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is XWFGQJYJKNNTLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O2/c1-13(27)25-9-6-15(7-10-25)26-17-16(20(2,3)18(26)28)12-22-19(24-17)23-14-5-4-8-21-11-14/h4-5,8,11-12,15H,6-7,9-10H2,1-3H3,(H,22,23,24).
What are the key properties of 7-(1-acetylpiperidin-4-yl)-5,5-dimethyl-2-(pyridin-3-ylamino)pyrrolo[2,3-d]pyrimidin-6-one?
7-(1-acetylpiperidin-4-yl)-5,5-dimethyl-2-(pyridin-3-ylamino)pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 380.45 g/mol, XLogP of 2.25, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-acetylpiperidin-4-yl)-5,5-dimethyl-2-(pyridin-3-ylamino)pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 134129875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).