2-[6-[cyclopropyl-(2-fluorocyclopentyl)amino]-1,2,4-triazin-3-yl]-4-fluoro-5-(6-methoxypyrimidin-4-yl)phenol

C22H22F2N6O2 — CID 167301885

IUPAC2-[6-[cyclopropyl-(2-fluorocyclopentyl)amino]-1,2,4-triazin-3-yl]-4-fluoro-5-(6-methoxypyrimidin-4-yl)phenol
SMILESCOc1cc(-c2cc(O)c(-c3ncc(N(C4CC4)C4CCCC4F)nn3)cc2F)ncn1
InChIInChI=1S/C22H22F2N6O2/c1-32-21-9-17(26-11-27-21)13-8-19(31)14(7-16(13)24)22-25-10-20(28-29-22)30(12-5-6-12)18-4-2-3-15(18)23/h7-12,15,18,31H,2-6H2,1H3
InChIKeyFWPMDGANNACGKI-UHFFFAOYSA-N
MW440.45 g/mol
LogP3.71
Rot. Bonds6

About 2-[6-[cyclopropyl-(2-fluorocyclopentyl)amino]-1,2,4-triazin-3-yl]-4-fluoro-5-(6-methoxypyrimidin-4-yl)phenol

2-[6-[cyclopropyl-(2-fluorocyclopentyl)amino]-1,2,4-triazin-3-yl]-4-fluoro-5-(6-methoxypyrimidin-4-yl)phenol (PubChem CID 167301885) has the molecular formula C22H22F2N6O2 and a molecular weight of 440.45 g/mol. Its IUPAC name is 2-[6-[cyclopropyl-(2-fluorocyclopentyl)amino]-1,2,4-triazin-3-yl]-4-fluoro-5-(6-methoxypyrimidin-4-yl)phenol.

Molecular Properties

Compound Name2-[6-[cyclopropyl-(2-fluorocyclopentyl)amino]-1,2,4-triazin-3-yl]-4-fluoro-5-(6-methoxypyrimidin-4-yl)phenol
PubChem CID167301885
Molecular FormulaC22H22F2N6O2
Molecular Weight440.45 g/mol
Exact Mass440.18
IUPAC Name2-[6-[cyclopropyl-(2-fluorocyclopentyl)amino]-1,2,4-triazin-3-yl]-4-fluoro-5-(6-methoxypyrimidin-4-yl)phenol
SMILESCOc1cc(-c2cc(O)c(-c3ncc(N(C4CC4)C4CCCC4F)nn3)cc2F)ncn1
InChIInChI=1S/C22H22F2N6O2/c1-32-21-9-17(26-11-27-21)13-8-19(31)14(7-16(13)24)22-25-10-20(28-29-22)30(12-5-6-12)18-4-2-3-15(18)23/h7-12,15,18,31H,2-6H2,1H3
InChIKeyFWPMDGANNACGKI-UHFFFAOYSA-N
XLogP3.71
TPSA97.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

6-[4-[6-[cyclopropyl-(2-fluorocyclopentyl)amino]-1,2,4-triazin-3-yl]-2-fluoro-5-hydroxyphenyl]-3-methylpyrimidin-4-one
CID 167302079
2-[6-[cyclopropyl-[(1S,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]pyridazin-3-yl]-4-fluoro-5-(6-methoxypyrimidin-4-yl)phenol
CID 166586607
2-[6-[cyclopropyl-[(1S,2R,3R,5S)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(5-fluoro-6-methoxy-3-pyridinyl)phenol
CID 166580786
2-[6-[cyclopropyl-[(1R,2S,3R,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(5-fluoro-2-methoxypyrimidin-4-yl)phenol
CID 166580913
2-[5-[cyclopropyl-(2-fluoro-8-azabicyclo[3.2.1]octan-3-yl)amino]pyrazin-2-yl]-4-fluoro-5-(2-fluoro-6-methoxy-4-pyridinyl)phenol
CID 167368579
2-[5-[cyclopropyl-[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]pyrazin-2-yl]-4-fluoro-5-(6-methoxypyridazin-4-yl)phenol
CID 167368590
5-[4-[6-[cyclopropyl-[(1R,2S,6R)-6-ethyl-2-fluorocycloheptyl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-3-methoxypyridine-2-carbonitrile
CID 174033359
2-[6-[cyclopropyl-[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(6-fluoro-5-methoxy-3-pyridinyl)phenol
CID 166580922
2-[6-[cyclopropyl-[(1R,2S,3S,5S)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(6-fluoro-5-methoxy-3-pyridinyl)phenol
CID 166580964
2-[6-[cyclopropyl-[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(5,6-dimethoxypyrazin-2-yl)phenol
CID 167302026
2-[6-[cyclopropyl-[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(5,6-dimethoxy-3-pyridinyl)phenol
CID 167302178
2-[6-[cyclopropyl-[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-[2-fluoro-6-(trideuteriomethoxy)-4-pyridinyl]phenol
CID 166580824

Frequently Asked Questions

What is the IUPAC name of 2-[6-[cyclopropyl-(2-fluorocyclopentyl)amino]-1,2,4-triazin-3-yl]-4-fluoro-5-(6-methoxypyrimidin-4-yl)phenol?
The IUPAC name of 2-[6-[cyclopropyl-(2-fluorocyclopentyl)amino]-1,2,4-triazin-3-yl]-4-fluoro-5-(6-methoxypyrimidin-4-yl)phenol (CID 167301885) is 2-[6-[cyclopropyl-(2-fluorocyclopentyl)amino]-1,2,4-triazin-3-yl]-4-fluoro-5-(6-methoxypyrimidin-4-yl)phenol.
What is the SMILES notation for 2-[6-[cyclopropyl-(2-fluorocyclopentyl)amino]-1,2,4-triazin-3-yl]-4-fluoro-5-(6-methoxypyrimidin-4-yl)phenol?
The canonical SMILES for 2-[6-[cyclopropyl-(2-fluorocyclopentyl)amino]-1,2,4-triazin-3-yl]-4-fluoro-5-(6-methoxypyrimidin-4-yl)phenol is COc1cc(-c2cc(O)c(-c3ncc(N(C4CC4)C4CCCC4F)nn3)cc2F)ncn1.
What is the InChIKey of 2-[6-[cyclopropyl-(2-fluorocyclopentyl)amino]-1,2,4-triazin-3-yl]-4-fluoro-5-(6-methoxypyrimidin-4-yl)phenol?
The InChIKey is FWPMDGANNACGKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N6O2/c1-32-21-9-17(26-11-27-21)13-8-19(31)14(7-16(13)24)22-25-10-20(28-29-22)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 2-[6-[cyclopropyl-(2-fluorocyclopentyl)amino]-1,2,4-triazin-3-yl]-4-fluoro-5-(6-methoxypyrimidin-4-yl)phenol?
2-[6-[cyclopropyl-(2-fluorocyclopentyl)amino]-1,2,4-triazin-3-yl]-4-fluoro-5-(6-methoxypyrimidin-4-yl)phenol has a molecular weight of 440.45 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[cyclopropyl-(2-fluorocyclopentyl)amino]-1,2,4-triazin-3-yl]-4-fluoro-5-(6-methoxypyrimidin-4-yl)phenol is sourced from PubChem (CID 167301885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).