1-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)-4-pyridinyl]-3-methylazetidin-3-ol

C21H23FN6O — CID 67007064

IUPAC1-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)-4-pyridinyl]-3-methylazetidin-3-ol
SMILESC[C@H](Nc1cc(N2CC(C)(O)C2)cc(Nc2cnccn2)n1)c1ccc(F)cc1
InChIInChI=1S/C21H23FN6O/c1-14(15-3-5-16(22)6-4-15)25-18-9-17(28-12-21(2,29)13-28)10-19(26-18)27-20-11-23-7-8-24-20/h3-11,14,29H,12-13H2,1-2H3,(H2,24,25,26,27)/t14-/m0/s1
InChIKeyNOYMVIJRKIIOIR-AWEZNQCLSA-N
MW394.45 g/mol
LogP3.50
Rot. Bonds6

About 1-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)-4-pyridinyl]-3-methylazetidin-3-ol

1-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)-4-pyridinyl]-3-methylazetidin-3-ol (PubChem CID 67007064) has the molecular formula C21H23FN6O and a molecular weight of 394.45 g/mol. Its IUPAC name is 1-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)-4-pyridinyl]-3-methylazetidin-3-ol.

Molecular Properties

Compound Name1-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)-4-pyridinyl]-3-methylazetidin-3-ol
PubChem CID67007064
Molecular FormulaC21H23FN6O
Molecular Weight394.45 g/mol
Exact Mass394.19
IUPAC Name1-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)-4-pyridinyl]-3-methylazetidin-3-ol
SMILESC[C@H](Nc1cc(N2CC(C)(O)C2)cc(Nc2cnccn2)n1)c1ccc(F)cc1
InChIInChI=1S/C21H23FN6O/c1-14(15-3-5-16(22)6-4-15)25-18-9-17(28-12-21(2,29)13-28)10-19(26-18)27-20-11-23-7-8-24-20/h3-11,14,29H,12-13H2,1-2H3,(H2,24,25,26,27)/t14-/m0/s1
InChIKeyNOYMVIJRKIIOIR-AWEZNQCLSA-N
XLogP3.50
TPSA86.20 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.45
LogP ≤ 53.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

3-cyclopropyl-1-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)-4-pyridinyl]azetidin-3-ol
CID 67008094
6-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-piperazin-1-yl-2-N-pyrazin-2-ylpyridine-2,6-diamine
CID 70672027
1-[2-[1-(4-fluorophenyl)ethylamino]-6-(pyrazin-2-ylamino)-4-pyridinyl]piperidin-4-ol
CID 67007656
[1-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)-4-pyridinyl]piperidin-4-yl]methanol
CID 141271548
1-[1-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)-4-pyridinyl]azetidin-3-yl]piperidin-4-ol
CID 67007522
1-[4-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)-4-pyridinyl]-1,4-diazepan-1-yl]ethanone
CID 67007663
1-[2-[1-(4-fluorophenyl)ethylamino]-6-(pyrazin-2-ylamino)-4-pyridinyl]ethanone;hydrochloride
CID 67008144
6-N-[1-(4-fluorophenyl)ethyl]-4-(1-methylpyrazol-4-yl)-2-N-pyrazin-2-ylpyridine-2,6-diamine
CID 75236651
2-[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)-4-pyridinyl]oxy]ethanol
CID 46866428
6-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-(2-methylpyrazol-3-yl)-2-N-pyrazin-2-ylpyridine-2,6-diamine
CID 56837785
6-N-[(1R)-1-(4-fluorophenyl)ethyl]-4-(2-methyl-3,4-dihydropyrazol-4-yl)-2-N-pyrazin-2-ylpyridine-2,6-diamine
CID 167418725
N-[1-(4-fluorophenyl)ethyl]pyrazin-2-amine
CID 60631879

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)-4-pyridinyl]-3-methylazetidin-3-ol?
The IUPAC name of 1-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)-4-pyridinyl]-3-methylazetidin-3-ol (CID 67007064) is 1-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)-4-pyridinyl]-3-methylazetidin-3-ol.
What is the SMILES notation for 1-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)-4-pyridinyl]-3-methylazetidin-3-ol?
The canonical SMILES for 1-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)-4-pyridinyl]-3-methylazetidin-3-ol is C[C@H](Nc1cc(N2CC(C)(O)C2)cc(Nc2cnccn2)n1)c1ccc(F)cc1.
What is the InChIKey of 1-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)-4-pyridinyl]-3-methylazetidin-3-ol?
The InChIKey is NOYMVIJRKIIOIR-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H23FN6O/c1-14(15-3-5-16(22)6-4-15)25-18-9-17(28-12-21(2,29)13-28)10-19(26-18)27-20-11-23-7-8-24-20/h3-11,14,29H,12-13H2,1-2H3,(H2,24,25,26,27)/t14-/m0/s1.
What are the key properties of 1-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)-4-pyridinyl]-3-methylazetidin-3-ol?
1-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)-4-pyridinyl]-3-methylazetidin-3-ol has a molecular weight of 394.45 g/mol, XLogP of 3.50, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)-4-pyridinyl]-3-methylazetidin-3-ol is sourced from PubChem (CID 67007064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).