2-[2-[2-[[(5-fluoropyrimidin-2-yl)amino]methyl]piperidin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one

C20H27FN6O — CID 126938234

IUPAC2-[2-[2-[[(5-fluoropyrimidin-2-yl)amino]methyl]piperidin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one
SMILESO=c1cc2c(nn1CCN1CCCCC1CNc1ncc(F)cn1)CCCC2
InChIInChI=1S/C20H27FN6O/c21-16-12-22-20(23-13-16)24-14-17-6-3-4-8-26(17)9-10-27-19(28)11-15-5-1-2-7-18(15)25-27/h11-13,17H,1-10,14H2,(H,22,23,24)
InChIKeyNZEMREQTDRLQPA-UHFFFAOYSA-N
MW386.48 g/mol
LogP2.02
Rot. Bonds6

About 2-[2-[2-[[(5-fluoropyrimidin-2-yl)amino]methyl]piperidin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one

2-[2-[2-[[(5-fluoropyrimidin-2-yl)amino]methyl]piperidin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one (PubChem CID 126938234) has the molecular formula C20H27FN6O and a molecular weight of 386.48 g/mol. Its IUPAC name is 2-[2-[2-[[(5-fluoropyrimidin-2-yl)amino]methyl]piperidin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one.

Molecular Properties

Compound Name2-[2-[2-[[(5-fluoropyrimidin-2-yl)amino]methyl]piperidin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one
PubChem CID126938234
Molecular FormulaC20H27FN6O
Molecular Weight386.48 g/mol
Exact Mass386.22
IUPAC Name2-[2-[2-[[(5-fluoropyrimidin-2-yl)amino]methyl]piperidin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one
SMILESO=c1cc2c(nn1CCN1CCCCC1CNc1ncc(F)cn1)CCCC2
InChIInChI=1S/C20H27FN6O/c21-16-12-22-20(23-13-16)24-14-17-6-3-4-8-26(17)9-10-27-19(28)11-15-5-1-2-7-18(15)25-27/h11-13,17H,1-10,14H2,(H,22,23,24)
InChIKeyNZEMREQTDRLQPA-UHFFFAOYSA-N
XLogP2.02
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.48
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[[(5-fluoropyrimidin-2-yl)amino]methyl]piperidin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one?
The IUPAC name of 2-[2-[2-[[(5-fluoropyrimidin-2-yl)amino]methyl]piperidin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one (CID 126938234) is 2-[2-[2-[[(5-fluoropyrimidin-2-yl)amino]methyl]piperidin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one.
What is the SMILES notation for 2-[2-[2-[[(5-fluoropyrimidin-2-yl)amino]methyl]piperidin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one?
The canonical SMILES for 2-[2-[2-[[(5-fluoropyrimidin-2-yl)amino]methyl]piperidin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one is O=c1cc2c(nn1CCN1CCCCC1CNc1ncc(F)cn1)CCCC2.
What is the InChIKey of 2-[2-[2-[[(5-fluoropyrimidin-2-yl)amino]methyl]piperidin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one?
The InChIKey is NZEMREQTDRLQPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FN6O/c21-16-12-22-20(23-13-16)24-14-17-6-3-4-8-26(17)9-10-27-19(28)11-15-5-1-2-7-18(15)25-27/h11-13,17H,1-10,14H2,(H,22,23,24).
What are the key properties of 2-[2-[2-[[(5-fluoropyrimidin-2-yl)amino]methyl]piperidin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one?
2-[2-[2-[[(5-fluoropyrimidin-2-yl)amino]methyl]piperidin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one has a molecular weight of 386.48 g/mol, XLogP of 2.02, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[[(5-fluoropyrimidin-2-yl)amino]methyl]piperidin-1-yl]ethyl]-5,6,7,8-tetrahydrocinnolin-3-one is sourced from PubChem (CID 126938234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).