[1-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]azetidin-3-yl]methylcarbamic acid

C21H23FN8O2 — CID 67008021

IUPAC[1-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]azetidin-3-yl]methylcarbamic acid
SMILESC[C@H](Nc1nc(Nc2cnccn2)cc(N2CC(CNC(=O)O)C2)n1)c1ccc(F)cc1
InChIInChI=1S/C21H23FN8O2/c1-13(15-2-4-16(22)5-3-15)26-20-28-17(27-18-10-23-6-7-24-18)8-19(29-20)30-11-14(12-30)9-25-21(31)32/h2-8,10,13-14,25H,9,11-12H2,1H3,(H,31,32)(H2,24,26,27,28,29)/t13-/m0/s1
InChIKeyVPBLQIFKDUNEGA-ZDUSSCGKSA-N
MW438.47 g/mol
LogP3.03
Rot. Bonds8

About [1-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]azetidin-3-yl]methylcarbamic acid

[1-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]azetidin-3-yl]methylcarbamic acid (PubChem CID 67008021) has the molecular formula C21H23FN8O2 and a molecular weight of 438.47 g/mol. Its IUPAC name is [1-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]azetidin-3-yl]methylcarbamic acid.

Molecular Properties

Compound Name[1-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]azetidin-3-yl]methylcarbamic acid
PubChem CID67008021
Molecular FormulaC21H23FN8O2
Molecular Weight438.47 g/mol
Exact Mass438.19
IUPAC Name[1-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]azetidin-3-yl]methylcarbamic acid
SMILESC[C@H](Nc1nc(Nc2cnccn2)cc(N2CC(CNC(=O)O)C2)n1)c1ccc(F)cc1
InChIInChI=1S/C21H23FN8O2/c1-13(15-2-4-16(22)5-3-15)26-20-28-17(27-18-10-23-6-7-24-18)8-19(29-20)30-11-14(12-30)9-25-21(31)32/h2-8,10,13-14,25H,9,11-12H2,1H3,(H,31,32)(H2,24,26,27,28,29)/t13-/m0/s1
InChIKeyVPBLQIFKDUNEGA-ZDUSSCGKSA-N
XLogP3.03
TPSA128.19 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.47
LogP ≤ 53.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

N-ethyl-1-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]azetidine-3-carboxamide
CID 46866124
[1-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]pyrrolidin-2-yl]methanol;hydrochloride
CID 67007234
2-[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]amino]-4-methylpentan-1-ol
CID 67006832
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-[1-(4-fluorophenyl)ethylamino]-3-methyl-6-(pyrazin-2-ylamino)pyridine-4-carboxylic acid
CID 67007995
2-[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]-(2-hydroxyethyl)amino]ethanol;hydrochloride
CID 67007755
[1-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)-4-pyridinyl]piperidin-4-yl]methanol
CID 141271548
1-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)-4-pyridinyl]-3-methylazetidin-3-ol
CID 67007064
N-[2-[[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]amino]ethyl]methanesulfonamide;hydrochloride
CID 56603081
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

Frequently Asked Questions

What is the IUPAC name of [1-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]azetidin-3-yl]methylcarbamic acid?
The IUPAC name of [1-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]azetidin-3-yl]methylcarbamic acid (CID 67008021) is [1-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]azetidin-3-yl]methylcarbamic acid.
What is the SMILES notation for [1-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]azetidin-3-yl]methylcarbamic acid?
The canonical SMILES for [1-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]azetidin-3-yl]methylcarbamic acid is C[C@H](Nc1nc(Nc2cnccn2)cc(N2CC(CNC(=O)O)C2)n1)c1ccc(F)cc1.
What is the InChIKey of [1-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]azetidin-3-yl]methylcarbamic acid?
The InChIKey is VPBLQIFKDUNEGA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H23FN8O2/c1-13(15-2-4-16(22)5-3-15)26-20-28-17(27-18-10-23-6-7-24-18)8-19(29-20)30-11-14(12-30)9-25-21(31)32/h2-8,10,13-14,25H,9,11-12H2,1H3,(H,31,32)(H2,24,26,27,28,29)/t13-/m0/s1.
What are the key properties of [1-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]azetidin-3-yl]methylcarbamic acid?
[1-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]azetidin-3-yl]methylcarbamic acid has a molecular weight of 438.47 g/mol, XLogP of 3.03, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]azetidin-3-yl]methylcarbamic acid is sourced from PubChem (CID 67008021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).