6-[4-[6-[cyclopropyl-(2-fluorocyclopentyl)amino]-1,2,4-triazin-3-yl]-2-fluoro-5-hydroxyphenyl]-3-methylpyrimidin-4-one

C22H22F2N6O2 — CID 167302079

IUPAC6-[4-[6-[cyclopropyl-(2-fluorocyclopentyl)amino]-1,2,4-triazin-3-yl]-2-fluoro-5-hydroxyphenyl]-3-methylpyrimidin-4-one
SMILESCn1cnc(-c2cc(O)c(-c3ncc(N(C4CC4)C4CCCC4F)nn3)cc2F)cc1=O
InChIInChI=1S/C22H22F2N6O2/c1-29-11-26-17(9-21(29)32)13-8-19(31)14(7-16(13)24)22-25-10-20(27-28-22)30(12-5-6-12)18-4-2-3-15(18)23/h7-12,15,18,31H,2-6H2,1H3
InChIKeyQRYUKURJAXTCKU-UHFFFAOYSA-N
MW440.45 g/mol
LogP3.00
Rot. Bonds5

About 6-[4-[6-[cyclopropyl-(2-fluorocyclopentyl)amino]-1,2,4-triazin-3-yl]-2-fluoro-5-hydroxyphenyl]-3-methylpyrimidin-4-one

6-[4-[6-[cyclopropyl-(2-fluorocyclopentyl)amino]-1,2,4-triazin-3-yl]-2-fluoro-5-hydroxyphenyl]-3-methylpyrimidin-4-one (PubChem CID 167302079) has the molecular formula C22H22F2N6O2 and a molecular weight of 440.45 g/mol. Its IUPAC name is 6-[4-[6-[cyclopropyl-(2-fluorocyclopentyl)amino]-1,2,4-triazin-3-yl]-2-fluoro-5-hydroxyphenyl]-3-methylpyrimidin-4-one.

Molecular Properties

Compound Name6-[4-[6-[cyclopropyl-(2-fluorocyclopentyl)amino]-1,2,4-triazin-3-yl]-2-fluoro-5-hydroxyphenyl]-3-methylpyrimidin-4-one
PubChem CID167302079
Molecular FormulaC22H22F2N6O2
Molecular Weight440.45 g/mol
Exact Mass440.18
IUPAC Name6-[4-[6-[cyclopropyl-(2-fluorocyclopentyl)amino]-1,2,4-triazin-3-yl]-2-fluoro-5-hydroxyphenyl]-3-methylpyrimidin-4-one
SMILESCn1cnc(-c2cc(O)c(-c3ncc(N(C4CC4)C4CCCC4F)nn3)cc2F)cc1=O
InChIInChI=1S/C22H22F2N6O2/c1-29-11-26-17(9-21(29)32)13-8-19(31)14(7-16(13)24)22-25-10-20(27-28-22)30(12-5-6-12)18-4-2-3-15(18)23/h7-12,15,18,31H,2-6H2,1H3
InChIKeyQRYUKURJAXTCKU-UHFFFAOYSA-N
XLogP3.00
TPSA97.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[6-[cyclopropyl-(2-fluorocyclopentyl)amino]-1,2,4-triazin-3-yl]-4-fluoro-5-(6-methoxypyrimidin-4-yl)phenol
CID 167301885
4-[4-[6-[cyclopropyl-[(1S,3S,5R,6S)-6-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1-methylpyridin-2-one
CID 166581090
6-[2-fluoro-4-[5-[[(1S,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyrazin-2-yl]-5-hydroxyphenyl]-3-methylpyrimidin-4-one
CID 167368302
4-[4-[6-[cyclopropyl-[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-5-fluoro-1-methylpyrimidin-2-one
CID 166581092
4-[4-[6-[cyclopropyl-[(1S,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]pyridazin-3-yl]-2-fluoro-5-hydroxyphenyl]-1-methylpyridin-2-one
CID 166586388
4-[4-[6-[cyclopropyl-[(1S,2R,3S,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-6-fluoro-1-methylpyridin-2-one
CID 166581143
4-[4-[6-[cyclopropyl-[(1R,3S,5S)-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-6-fluoro-1-methylpyridin-2-one
CID 167302071
4-[4-[6-[cyclopropyl-[(1R,3R,4S,5R)-4-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-6-fluoro-1-methylpyrimidin-2-one
CID 166580779
2-[6-[cyclopropyl-[(1S,2R,3R,5R)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(1-methyl-1,2,4-triazol-3-yl)phenol
CID 167302063
2-[6-[cyclopropyl-[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(2-methyltetrazol-5-yl)phenol
CID 166580707
2-[6-[cyclopropyl-[(1S,3R,5R,6S)-6-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol
CID 172765624
5-[4-[6-[cyclohexyl(methyl)amino]pyridazin-3-yl]-2-fluoro-5-hydroxyphenyl]-2-methylpyridazin-3-one
CID 154988061

Frequently Asked Questions

What is the IUPAC name of 6-[4-[6-[cyclopropyl-(2-fluorocyclopentyl)amino]-1,2,4-triazin-3-yl]-2-fluoro-5-hydroxyphenyl]-3-methylpyrimidin-4-one?
The IUPAC name of 6-[4-[6-[cyclopropyl-(2-fluorocyclopentyl)amino]-1,2,4-triazin-3-yl]-2-fluoro-5-hydroxyphenyl]-3-methylpyrimidin-4-one (CID 167302079) is 6-[4-[6-[cyclopropyl-(2-fluorocyclopentyl)amino]-1,2,4-triazin-3-yl]-2-fluoro-5-hydroxyphenyl]-3-methylpyrimidin-4-one.
What is the SMILES notation for 6-[4-[6-[cyclopropyl-(2-fluorocyclopentyl)amino]-1,2,4-triazin-3-yl]-2-fluoro-5-hydroxyphenyl]-3-methylpyrimidin-4-one?
The canonical SMILES for 6-[4-[6-[cyclopropyl-(2-fluorocyclopentyl)amino]-1,2,4-triazin-3-yl]-2-fluoro-5-hydroxyphenyl]-3-methylpyrimidin-4-one is Cn1cnc(-c2cc(O)c(-c3ncc(N(C4CC4)C4CCCC4F)nn3)cc2F)cc1=O.
What is the InChIKey of 6-[4-[6-[cyclopropyl-(2-fluorocyclopentyl)amino]-1,2,4-triazin-3-yl]-2-fluoro-5-hydroxyphenyl]-3-methylpyrimidin-4-one?
The InChIKey is QRYUKURJAXTCKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N6O2/c1-29-11-26-17(9-21(29)32)13-8-19(31)14(7-16(13)24)22-25-10-20(27-28-22)30(12-5-6-12)18-4-2-3-15(18)23/h7-12,15,18,31H,2-6H2,1H3.
What are the key properties of 6-[4-[6-[cyclopropyl-(2-fluorocyclopentyl)amino]-1,2,4-triazin-3-yl]-2-fluoro-5-hydroxyphenyl]-3-methylpyrimidin-4-one?
6-[4-[6-[cyclopropyl-(2-fluorocyclopentyl)amino]-1,2,4-triazin-3-yl]-2-fluoro-5-hydroxyphenyl]-3-methylpyrimidin-4-one has a molecular weight of 440.45 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[6-[cyclopropyl-(2-fluorocyclopentyl)amino]-1,2,4-triazin-3-yl]-2-fluoro-5-hydroxyphenyl]-3-methylpyrimidin-4-one is sourced from PubChem (CID 167302079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).