N-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidine-4-carboximidoyl]formamide

C18H17FN8O — CID 173466535

IUPACN-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidine-4-carboximidoyl]formamide
SMILES[H]/N=C(\NC=O)c1cc(Nc2cnccn2)nc(N[C@@H](C)c2ccc(F)cc2)n1
InChIInChI=1S/C18H17FN8O/c1-11(12-2-4-13(19)5-3-12)24-18-25-14(17(20)23-10-28)8-15(27-18)26-16-9-21-6-7-22-16/h2-11H,1H3,(H2,20,23,28)(H2,22,24,25,26,27)/t11-/m0/s1
InChIKeyYIMVQZMVNDZSSC-NSHDSACASA-N
MW380.39 g/mol
LogP2.39
Rot. Bonds7

About N-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidine-4-carboximidoyl]formamide

N-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidine-4-carboximidoyl]formamide (PubChem CID 173466535) has the molecular formula C18H17FN8O and a molecular weight of 380.39 g/mol. Its IUPAC name is N-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidine-4-carboximidoyl]formamide.

Molecular Properties

Compound NameN-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidine-4-carboximidoyl]formamide
PubChem CID173466535
Molecular FormulaC18H17FN8O
Molecular Weight380.39 g/mol
Exact Mass380.15
IUPAC NameN-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidine-4-carboximidoyl]formamide
SMILES[H]/N=C(\NC=O)c1cc(Nc2cnccn2)nc(N[C@@H](C)c2ccc(F)cc2)n1
InChIInChI=1S/C18H17FN8O/c1-11(12-2-4-13(19)5-3-12)24-18-25-14(17(20)23-10-28)8-15(27-18)26-16-9-21-6-7-22-16/h2-11H,1H3,(H2,20,23,28)(H2,22,24,25,26,27)/t11-/m0/s1
InChIKeyYIMVQZMVNDZSSC-NSHDSACASA-N
XLogP2.39
TPSA128.57 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.39
LogP ≤ 52.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyridine-4-carboximidoyl]formamide
CID 173466536
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-[[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-N-[(1S)-1-(4-fluorophenyl)ethyl]-4-N-[(2S)-1-phenylpropan-2-yl]-6-N-pyrazin-2-ylpyrimidine-2,4,6-triamine
CID 175807283
1-[2-[1-(4-fluorophenyl)ethylamino]-6-(pyrazin-2-ylamino)-4-pyridinyl]ethanone;hydrochloride
CID 67008144
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
N-[1-(4-fluorophenyl)ethyl]pyrazin-2-amine
CID 60631879
[1-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidin-4-yl]azetidin-3-yl]methylcarbamic acid
CID 67008021
2-[1-(4-fluorophenyl)ethylamino]-3-methyl-6-(pyrazin-2-ylamino)pyridine-4-carboxylic acid
CID 67007995

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidine-4-carboximidoyl]formamide?
The IUPAC name of N-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidine-4-carboximidoyl]formamide (CID 173466535) is N-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidine-4-carboximidoyl]formamide.
What is the SMILES notation for N-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidine-4-carboximidoyl]formamide?
The canonical SMILES for N-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidine-4-carboximidoyl]formamide is [H]/N=C(\NC=O)c1cc(Nc2cnccn2)nc(N[C@@H](C)c2ccc(F)cc2)n1.
What is the InChIKey of N-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidine-4-carboximidoyl]formamide?
The InChIKey is YIMVQZMVNDZSSC-NSHDSACASA-N. The full InChI is InChI=1S/C18H17FN8O/c1-11(12-2-4-13(19)5-3-12)24-18-25-14(17(20)23-10-28)8-15(27-18)26-16-9-21-6-7-22-16/h2-11H,1H3,(H2,20,23,28)(H2,22,24,25,26,27)/t11-/m0/s1.
What are the key properties of N-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidine-4-carboximidoyl]formamide?
N-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidine-4-carboximidoyl]formamide has a molecular weight of 380.39 g/mol, XLogP of 2.39, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-6-(pyrazin-2-ylamino)pyrimidine-4-carboximidoyl]formamide is sourced from PubChem (CID 173466535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).