2-[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]amino]-4-methylpentan-1-ol

C22H28FN7O — CID 67006832

IUPAC2-[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]amino]-4-methylpentan-1-ol
SMILESCC(C)CC(CO)Nc1cc(Nc2cnccn2)nc(N[C@@H](C)c2ccc(F)cc2)n1
InChIInChI=1S/C22H28FN7O/c1-14(2)10-18(13-31)27-19-11-20(28-21-12-24-8-9-25-21)30-22(29-19)26-15(3)16-4-6-17(23)7-5-16/h4-9,11-12,14-15,18,31H,10,13H2,1-3H3,(H3,25,26,27,28,29,30)/t15-,18?/m0/s1
InChIKeyDKKLNNFJNWZTJD-BUSXIPJBSA-N
MW425.51 g/mol
LogP4.14
Rot. Bonds10

About 2-[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]amino]-4-methylpentan-1-ol

2-[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]amino]-4-methylpentan-1-ol (PubChem CID 67006832) has the molecular formula C22H28FN7O and a molecular weight of 425.51 g/mol. Its IUPAC name is 2-[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]amino]-4-methylpentan-1-ol.

Molecular Properties

Compound Name2-[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]amino]-4-methylpentan-1-ol
PubChem CID67006832
Molecular FormulaC22H28FN7O
Molecular Weight425.51 g/mol
Exact Mass425.23
IUPAC Name2-[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]amino]-4-methylpentan-1-ol
SMILESCC(C)CC(CO)Nc1cc(Nc2cnccn2)nc(N[C@@H](C)c2ccc(F)cc2)n1
InChIInChI=1S/C22H28FN7O/c1-14(2)10-18(13-31)27-19-11-20(28-21-12-24-8-9-25-21)30-22(29-19)26-15(3)16-4-6-17(23)7-5-16/h4-9,11-12,14-15,18,31H,10,13H2,1-3H3,(H3,25,26,27,28,29,30)/t15-,18?/m0/s1
InChIKeyDKKLNNFJNWZTJD-BUSXIPJBSA-N
XLogP4.14
TPSA107.88 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 54.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]amino]-4-methylpentan-1-ol with MolForge

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Related Compounds

2-[[2-[1-(4-fluorophenyl)ethylamino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]-(2-hydroxyethyl)amino]ethanol
CID 67006856
2-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-N-[(2S)-1-phenylpropan-2-yl]-6-N-pyrazin-2-ylpyrimidine-2,4,6-triamine
CID 175807283
2-[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]-(2-hydroxyethyl)amino]ethanol;hydrochloride
CID 67007755
N-[2-[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]amino]ethyl]methanesulfonamide;hydrochloride
CID 56603081
2-[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)-4-pyridinyl]oxy]ethanol
CID 46866428
3-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]pyridine-4-carbonitrile
CID 56603260
2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-N-(2-methylpropyl)-6-(pyrazin-2-ylamino)pyridine-4-carboxamide
CID 46865922
1-[2-[1-(4-fluorophenyl)ethylamino]-6-(pyrazin-2-ylamino)-4-pyridinyl]ethanone;hydrochloride
CID 67008144
[1-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methanol;hydrochloride
CID 67007234
[1-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]azetidin-3-yl]methylcarbamic acid
CID 67008021
4-N-[2-(dimethylamino)ethyl]-6-N-[(1S)-1-(4-fluorophenyl)ethyl]-2-N-pyrazin-2-ylpyridine-2,4,6-triamine
CID 56600393
2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-N-propyl-6-(pyrazin-2-ylamino)pyridine-4-carboxamide
CID 46866024

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]amino]-4-methylpentan-1-ol?
The IUPAC name of 2-[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]amino]-4-methylpentan-1-ol (CID 67006832) is 2-[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]amino]-4-methylpentan-1-ol.
What is the SMILES notation for 2-[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]amino]-4-methylpentan-1-ol?
The canonical SMILES for 2-[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]amino]-4-methylpentan-1-ol is CC(C)CC(CO)Nc1cc(Nc2cnccn2)nc(N[C@@H](C)c2ccc(F)cc2)n1.
What is the InChIKey of 2-[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]amino]-4-methylpentan-1-ol?
The InChIKey is DKKLNNFJNWZTJD-BUSXIPJBSA-N. The full InChI is InChI=1S/C22H28FN7O/c1-14(2)10-18(13-31)27-19-11-20(28-21-12-24-8-9-25-21)30-22(29-19)26-15(3)16-4-6-17(23)7-5-16/h4-9,11-12,14-15,18,31H,10,13H2,1-3H3,(H3,25,26,27,28,29,30)/t15-,18?/m0/s1.
What are the key properties of 2-[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]amino]-4-methylpentan-1-ol?
2-[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]amino]-4-methylpentan-1-ol has a molecular weight of 425.51 g/mol, XLogP of 4.14, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]amino]-4-methylpentan-1-ol is sourced from PubChem (CID 67006832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).