2-[4-[(5-fluoropyrimidin-4-yl)amino]cyclohexyl]-5,6,7,8-tetrahydrocinnolin-3-one

C18H22FN5O — CID 126935831

IUPAC2-[4-[(5-fluoropyrimidin-4-yl)amino]cyclohexyl]-5,6,7,8-tetrahydrocinnolin-3-one
SMILESO=c1cc2c(nn1C1CCC(Nc3ncncc3F)CC1)CCCC2
InChIInChI=1S/C18H22FN5O/c19-15-10-20-11-21-18(15)22-13-5-7-14(8-6-13)24-17(25)9-12-3-1-2-4-16(12)23-24/h9-11,13-14H,1-8H2,(H,20,21,22)
InChIKeyXSTSFIPQRXUIQS-UHFFFAOYSA-N
MW343.41 g/mol
LogP2.65
Rot. Bonds3

About 2-[4-[(5-fluoropyrimidin-4-yl)amino]cyclohexyl]-5,6,7,8-tetrahydrocinnolin-3-one

2-[4-[(5-fluoropyrimidin-4-yl)amino]cyclohexyl]-5,6,7,8-tetrahydrocinnolin-3-one (PubChem CID 126935831) has the molecular formula C18H22FN5O and a molecular weight of 343.41 g/mol. Its IUPAC name is 2-[4-[(5-fluoropyrimidin-4-yl)amino]cyclohexyl]-5,6,7,8-tetrahydrocinnolin-3-one.

Molecular Properties

Compound Name2-[4-[(5-fluoropyrimidin-4-yl)amino]cyclohexyl]-5,6,7,8-tetrahydrocinnolin-3-one
PubChem CID126935831
Molecular FormulaC18H22FN5O
Molecular Weight343.41 g/mol
Exact Mass343.18
IUPAC Name2-[4-[(5-fluoropyrimidin-4-yl)amino]cyclohexyl]-5,6,7,8-tetrahydrocinnolin-3-one
SMILESO=c1cc2c(nn1C1CCC(Nc3ncncc3F)CC1)CCCC2
InChIInChI=1S/C18H22FN5O/c19-15-10-20-11-21-18(15)22-13-5-7-14(8-6-13)24-17(25)9-12-3-1-2-4-16(12)23-24/h9-11,13-14H,1-8H2,(H,20,21,22)
InChIKeyXSTSFIPQRXUIQS-UHFFFAOYSA-N
XLogP2.65
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-fluoropyrimidin-4-yl)amino]cyclohexyl]-5,6,7,8-tetrahydrocinnolin-3-one?
The IUPAC name of 2-[4-[(5-fluoropyrimidin-4-yl)amino]cyclohexyl]-5,6,7,8-tetrahydrocinnolin-3-one (CID 126935831) is 2-[4-[(5-fluoropyrimidin-4-yl)amino]cyclohexyl]-5,6,7,8-tetrahydrocinnolin-3-one.
What is the SMILES notation for 2-[4-[(5-fluoropyrimidin-4-yl)amino]cyclohexyl]-5,6,7,8-tetrahydrocinnolin-3-one?
The canonical SMILES for 2-[4-[(5-fluoropyrimidin-4-yl)amino]cyclohexyl]-5,6,7,8-tetrahydrocinnolin-3-one is O=c1cc2c(nn1C1CCC(Nc3ncncc3F)CC1)CCCC2.
What is the InChIKey of 2-[4-[(5-fluoropyrimidin-4-yl)amino]cyclohexyl]-5,6,7,8-tetrahydrocinnolin-3-one?
The InChIKey is XSTSFIPQRXUIQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN5O/c19-15-10-20-11-21-18(15)22-13-5-7-14(8-6-13)24-17(25)9-12-3-1-2-4-16(12)23-24/h9-11,13-14H,1-8H2,(H,20,21,22).
What are the key properties of 2-[4-[(5-fluoropyrimidin-4-yl)amino]cyclohexyl]-5,6,7,8-tetrahydrocinnolin-3-one?
2-[4-[(5-fluoropyrimidin-4-yl)amino]cyclohexyl]-5,6,7,8-tetrahydrocinnolin-3-one has a molecular weight of 343.41 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-fluoropyrimidin-4-yl)amino]cyclohexyl]-5,6,7,8-tetrahydrocinnolin-3-one is sourced from PubChem (CID 126935831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).