3-[3-[2-[(4-aminocyclohexyl)amino]-5-fluoropyrimidin-4-yl]phenyl]-1H-pyridin-2-one

C21H22FN5O — CID 172591880

IUPAC3-[3-[2-[(4-aminocyclohexyl)amino]-5-fluoropyrimidin-4-yl]phenyl]-1H-pyridin-2-one
SMILESNC1CCC(Nc2ncc(F)c(-c3cccc(-c4ccc[nH]c4=O)c3)n2)CC1
InChIInChI=1S/C21H22FN5O/c22-18-12-25-21(26-16-8-6-15(23)7-9-16)27-19(18)14-4-1-3-13(11-14)17-5-2-10-24-20(17)28/h1-5,10-12,15-16H,6-9,23H2,(H,24,28)(H,25,26,27)
InChIKeyVTENMTQRECUGDK-UHFFFAOYSA-N
MW379.44 g/mol
LogP3.32
Rot. Bonds4

About 3-[3-[2-[(4-aminocyclohexyl)amino]-5-fluoropyrimidin-4-yl]phenyl]-1H-pyridin-2-one

3-[3-[2-[(4-aminocyclohexyl)amino]-5-fluoropyrimidin-4-yl]phenyl]-1H-pyridin-2-one (PubChem CID 172591880) has the molecular formula C21H22FN5O and a molecular weight of 379.44 g/mol. Its IUPAC name is 3-[3-[2-[(4-aminocyclohexyl)amino]-5-fluoropyrimidin-4-yl]phenyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[3-[2-[(4-aminocyclohexyl)amino]-5-fluoropyrimidin-4-yl]phenyl]-1H-pyridin-2-one
PubChem CID172591880
Molecular FormulaC21H22FN5O
Molecular Weight379.44 g/mol
Exact Mass379.18
IUPAC Name3-[3-[2-[(4-aminocyclohexyl)amino]-5-fluoropyrimidin-4-yl]phenyl]-1H-pyridin-2-one
SMILESNC1CCC(Nc2ncc(F)c(-c3cccc(-c4ccc[nH]c4=O)c3)n2)CC1
InChIInChI=1S/C21H22FN5O/c22-18-12-25-21(26-16-8-6-15(23)7-9-16)27-19(18)14-4-1-3-13(11-14)17-5-2-10-24-20(17)28/h1-5,10-12,15-16H,6-9,23H2,(H,24,28)(H,25,26,27)
InChIKeyVTENMTQRECUGDK-UHFFFAOYSA-N
XLogP3.32
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-[5-fluoro-2-[(4-methylcyclohexyl)amino]pyrimidin-4-yl]phenyl]-1H-pyridin-2-one
CID 172591757
4-N-[5-fluoro-4-(3-phenylphenyl)pyrimidin-2-yl]cyclohexane-1,4-diamine
CID 172590735
bromoethane;4-[[5-fluoro-4-[3-(2-oxo-1H-pyridin-3-yl)phenyl]pyrimidin-2-yl]amino]piperidine-1-carbaldehyde
CID 172591420
N-[4-[[5-chloro-4-[3-(2-oxo-1H-pyridin-3-yl)phenyl]pyrimidin-2-yl]amino]cyclohexyl]acetamide
CID 172590903
4-N-[4-(3-cyclopropylphenyl)-5-fluoropyrimidin-2-yl]-1-N-methylcyclohexane-1,4-diamine
CID 172590151
N-[4-[4-[4-[(2,6-dioxopiperidin-3-yl)amino]-2-fluorophenyl]piperazin-1-yl]cyclohexyl]-4-[[5-fluoro-4-[3-(2-oxo-1H-pyridin-3-yl)phenyl]pyrimidin-2-yl]amino]cyclohexane-1-carboxamide
CID 172589916
1-[4-[2-[(4-aminocyclohexyl)amino]-5-fluoropyrimidin-4-yl]-2-pyridinyl]pyrrolidin-2-one
CID 172590166
1-[3-[2-[(4-aminocyclohexyl)amino]-5-chloropyrimidin-4-yl]phenyl]pyridin-2-one
CID 172591905
4-N-[5-(1H-pyrrol-2-yl)pyrimidin-2-yl]cyclohexane-1,4-diamine
CID 116974949
N-[(1Z,3E)-4-[3-[2-(cyclohexylamino)-5-fluoropyrimidin-4-yl]phenyl]penta-1,3-dienyl]formamide
CID 172591370
1-[4-[[5-fluoro-4-[3-(2-oxo-1-pyridinyl)phenyl]pyrimidin-2-yl]amino]cyclohexyl]piperidine-4-carboxamide
CID 172592698
5-fluoro-4-[3-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]-N-piperidin-4-ylpyrimidin-2-amine
CID 172592365

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-[(4-aminocyclohexyl)amino]-5-fluoropyrimidin-4-yl]phenyl]-1H-pyridin-2-one?
The IUPAC name of 3-[3-[2-[(4-aminocyclohexyl)amino]-5-fluoropyrimidin-4-yl]phenyl]-1H-pyridin-2-one (CID 172591880) is 3-[3-[2-[(4-aminocyclohexyl)amino]-5-fluoropyrimidin-4-yl]phenyl]-1H-pyridin-2-one.
What is the SMILES notation for 3-[3-[2-[(4-aminocyclohexyl)amino]-5-fluoropyrimidin-4-yl]phenyl]-1H-pyridin-2-one?
The canonical SMILES for 3-[3-[2-[(4-aminocyclohexyl)amino]-5-fluoropyrimidin-4-yl]phenyl]-1H-pyridin-2-one is NC1CCC(Nc2ncc(F)c(-c3cccc(-c4ccc[nH]c4=O)c3)n2)CC1.
What is the InChIKey of 3-[3-[2-[(4-aminocyclohexyl)amino]-5-fluoropyrimidin-4-yl]phenyl]-1H-pyridin-2-one?
The InChIKey is VTENMTQRECUGDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O/c22-18-12-25-21(26-16-8-6-15(23)7-9-16)27-19(18)14-4-1-3-13(11-14)17-5-2-10-24-20(17)28/h1-5,10-12,15-16H,6-9,23H2,(H,24,28)(H,25,26,27).
What are the key properties of 3-[3-[2-[(4-aminocyclohexyl)amino]-5-fluoropyrimidin-4-yl]phenyl]-1H-pyridin-2-one?
3-[3-[2-[(4-aminocyclohexyl)amino]-5-fluoropyrimidin-4-yl]phenyl]-1H-pyridin-2-one has a molecular weight of 379.44 g/mol, XLogP of 3.32, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-[(4-aminocyclohexyl)amino]-5-fluoropyrimidin-4-yl]phenyl]-1H-pyridin-2-one is sourced from PubChem (CID 172591880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).