1-[1-[2-[(1-acetylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]piperidin-3-yl]pyridin-2-one

C21H27FN6O2 — CID 172589892

IUPAC1-[1-[2-[(1-acetylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]piperidin-3-yl]pyridin-2-one
SMILESCC(=O)N1CCC(Nc2ncc(F)c(N3CCCC(n4ccccc4=O)C3)n2)CC1
InChIInChI=1S/C21H27FN6O2/c1-15(29)26-11-7-16(8-12-26)24-21-23-13-18(22)20(25-21)27-9-4-5-17(14-27)28-10-3-2-6-19(28)30/h2-3,6,10,13,16-17H,4-5,7-9,11-12,14H2,1H3,(H,23,24,25)
InChIKeyDUHLKICCWGPTQW-UHFFFAOYSA-N
MW414.49 g/mol
LogP2.04
Rot. Bonds4

About 1-[1-[2-[(1-acetylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]piperidin-3-yl]pyridin-2-one

1-[1-[2-[(1-acetylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]piperidin-3-yl]pyridin-2-one (PubChem CID 172589892) has the molecular formula C21H27FN6O2 and a molecular weight of 414.49 g/mol. Its IUPAC name is 1-[1-[2-[(1-acetylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]piperidin-3-yl]pyridin-2-one.

Molecular Properties

Compound Name1-[1-[2-[(1-acetylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]piperidin-3-yl]pyridin-2-one
PubChem CID172589892
Molecular FormulaC21H27FN6O2
Molecular Weight414.49 g/mol
Exact Mass414.22
IUPAC Name1-[1-[2-[(1-acetylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]piperidin-3-yl]pyridin-2-one
SMILESCC(=O)N1CCC(Nc2ncc(F)c(N3CCCC(n4ccccc4=O)C3)n2)CC1
InChIInChI=1S/C21H27FN6O2/c1-15(29)26-11-7-16(8-12-26)24-21-23-13-18(22)20(25-21)27-9-4-5-17(14-27)28-10-3-2-6-19(28)30/h2-3,6,10,13,16-17H,4-5,7-9,11-12,14H2,1H3,(H,23,24,25)
InChIKeyDUHLKICCWGPTQW-UHFFFAOYSA-N
XLogP2.04
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.49
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-[(1-acetylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]piperidin-3-yl]pyridin-2-one?
The IUPAC name of 1-[1-[2-[(1-acetylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]piperidin-3-yl]pyridin-2-one (CID 172589892) is 1-[1-[2-[(1-acetylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]piperidin-3-yl]pyridin-2-one.
What is the SMILES notation for 1-[1-[2-[(1-acetylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]piperidin-3-yl]pyridin-2-one?
The canonical SMILES for 1-[1-[2-[(1-acetylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]piperidin-3-yl]pyridin-2-one is CC(=O)N1CCC(Nc2ncc(F)c(N3CCCC(n4ccccc4=O)C3)n2)CC1.
What is the InChIKey of 1-[1-[2-[(1-acetylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]piperidin-3-yl]pyridin-2-one?
The InChIKey is DUHLKICCWGPTQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN6O2/c1-15(29)26-11-7-16(8-12-26)24-21-23-13-18(22)20(25-21)27-9-4-5-17(14-27)28-10-3-2-6-19(28)30/h2-3,6,10,13,16-17H,4-5,7-9,11-12,14H2,1H3,(H,23,24,25).
What are the key properties of 1-[1-[2-[(1-acetylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]piperidin-3-yl]pyridin-2-one?
1-[1-[2-[(1-acetylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]piperidin-3-yl]pyridin-2-one has a molecular weight of 414.49 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-[(1-acetylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]piperidin-3-yl]pyridin-2-one is sourced from PubChem (CID 172589892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).