1-[4-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)-4-pyridinyl]-1,4-diazepan-1-yl]ethanone

C24H28FN7O — CID 67007663

IUPAC1-[4-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)-4-pyridinyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(c2cc(Nc3cnccn3)nc(N[C@@H](C)c3ccc(F)cc3)c2)CC1
InChIInChI=1S/C24H28FN7O/c1-17(19-4-6-20(25)7-5-19)28-22-14-21(32-11-3-10-31(12-13-32)18(2)33)15-23(29-22)30-24-16-26-8-9-27-24/h4-9,14-17H,3,10-13H2,1-2H3,(H2,27,28,29,30)/t17-/m0/s1
InChIKeyMOQKHLVCLJHRKD-KRWDZBQOSA-N
MW449.53 g/mol
LogP3.99
Rot. Bonds6

About 1-[4-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)-4-pyridinyl]-1,4-diazepan-1-yl]ethanone

1-[4-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)-4-pyridinyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 67007663) has the molecular formula C24H28FN7O and a molecular weight of 449.53 g/mol. Its IUPAC name is 1-[4-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)-4-pyridinyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)-4-pyridinyl]-1,4-diazepan-1-yl]ethanone
PubChem CID67007663
Molecular FormulaC24H28FN7O
Molecular Weight449.53 g/mol
Exact Mass449.23
IUPAC Name1-[4-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)-4-pyridinyl]-1,4-diazepan-1-yl]ethanone
SMILESCC(=O)N1CCCN(c2cc(Nc3cnccn3)nc(N[C@@H](C)c3ccc(F)cc3)c2)CC1
InChIInChI=1S/C24H28FN7O/c1-17(19-4-6-20(25)7-5-19)28-22-14-21(32-11-3-10-31(12-13-32)18(2)33)15-23(29-22)30-24-16-26-8-9-27-24/h4-9,14-17H,3,10-13H2,1-2H3,(H2,27,28,29,30)/t17-/m0/s1
InChIKeyMOQKHLVCLJHRKD-KRWDZBQOSA-N
XLogP3.99
TPSA86.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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]-3-methylazetidin-3-ol
CID 67007064
1-[2-[1-(4-fluorophenyl)ethylamino]-6-(pyrazin-2-ylamino)-4-pyridinyl]ethanone;hydrochloride
CID 67008144
3-cyclopropyl-1-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)-4-pyridinyl]azetidin-3-ol
CID 67008094
6-N-[1-(4-fluorophenyl)ethyl]-4-(1-methylpyrazol-4-yl)-2-N-pyrazin-2-ylpyridine-2,6-diamine
CID 75236651
2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-N-(2-methylpropyl)-6-(pyrazin-2-ylamino)pyridine-4-carboxamide
CID 46865922
6-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-(2-methylpyrazol-3-yl)-2-N-pyrazin-2-ylpyridine-2,6-diamine
CID 56837785
2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-N-propyl-6-(pyrazin-2-ylamino)pyridine-4-carboxamide
CID 46866024
2-[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)-4-pyridinyl]oxy]ethanol
CID 46866428
(Z)-but-2-enedioic acid;6-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-piperidin-3-yl-2-N-pyrazin-2-ylpyridine-2,6-diamine
CID 56599592
4-N-[2-(dimethylamino)ethyl]-6-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-N-pyrazin-2-ylpyridine-2,4,6-triamine
CID 56600393

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)-4-pyridinyl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 1-[4-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)-4-pyridinyl]-1,4-diazepan-1-yl]ethanone (CID 67007663) is 1-[4-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)-4-pyridinyl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)-4-pyridinyl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)-4-pyridinyl]-1,4-diazepan-1-yl]ethanone is CC(=O)N1CCCN(c2cc(Nc3cnccn3)nc(N[C@@H](C)c3ccc(F)cc3)c2)CC1.
What is the InChIKey of 1-[4-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)-4-pyridinyl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is MOQKHLVCLJHRKD-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H28FN7O/c1-17(19-4-6-20(25)7-5-19)28-22-14-21(32-11-3-10-31(12-13-32)18(2)33)15-23(29-22)30-24-16-26-8-9-27-24/h4-9,14-17H,3,10-13H2,1-2H3,(H2,27,28,29,30)/t17-/m0/s1.
What are the key properties of 1-[4-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)-4-pyridinyl]-1,4-diazepan-1-yl]ethanone?
1-[4-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)-4-pyridinyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 449.53 g/mol, XLogP of 3.99, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)-4-pyridinyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 67007663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).