4-amino-6-[[(1S)-1-[3-(3,5-difluorophenyl)-5-methoxyimidazo[4,5-b]pyridin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile

C20H16F2N8O — CID 70979002

IUPAC4-amino-6-[[(1S)-1-[3-(3,5-difluorophenyl)-5-methoxyimidazo[4,5-b]pyridin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESCOc1ccc2nc([C@H](C)Nc3ncnc(N)c3C#N)n(-c3cc(F)cc(F)c3)c2n1
InChIInChI=1S/C20H16F2N8O/c1-10(27-18-14(8-23)17(24)25-9-26-18)19-28-15-3-4-16(31-2)29-20(15)30(19)13-6-11(21)5-12(22)7-13/h3-7,9-10H,1-2H3,(H3,24,25,26,27)/t10-/m0/s1
InChIKeyPKQZCUJMOWMXQH-JTQLQIEISA-N
MW422.40 g/mol
LogP3.12
Rot. Bonds5

About 4-amino-6-[[(1S)-1-[3-(3,5-difluorophenyl)-5-methoxyimidazo[4,5-b]pyridin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile

4-amino-6-[[(1S)-1-[3-(3,5-difluorophenyl)-5-methoxyimidazo[4,5-b]pyridin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile (PubChem CID 70979002) has the molecular formula C20H16F2N8O and a molecular weight of 422.40 g/mol. Its IUPAC name is 4-amino-6-[[(1S)-1-[3-(3,5-difluorophenyl)-5-methoxyimidazo[4,5-b]pyridin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-amino-6-[[(1S)-1-[3-(3,5-difluorophenyl)-5-methoxyimidazo[4,5-b]pyridin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
PubChem CID70979002
Molecular FormulaC20H16F2N8O
Molecular Weight422.40 g/mol
Exact Mass422.14
IUPAC Name4-amino-6-[[(1S)-1-[3-(3,5-difluorophenyl)-5-methoxyimidazo[4,5-b]pyridin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
SMILESCOc1ccc2nc([C@H](C)Nc3ncnc(N)c3C#N)n(-c3cc(F)cc(F)c3)c2n1
InChIInChI=1S/C20H16F2N8O/c1-10(27-18-14(8-23)17(24)25-9-26-18)19-28-15-3-4-16(31-2)29-20(15)30(19)13-6-11(21)5-12(22)7-13/h3-7,9-10H,1-2H3,(H3,24,25,26,27)/t10-/m0/s1
InChIKeyPKQZCUJMOWMXQH-JTQLQIEISA-N
XLogP3.12
TPSA127.56 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.40
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

4-amino-6-[[(1S)-1-[3-(3,5-difluorophenyl)imidazo[4,5-b]pyridin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 58459371
4-amino-6-[1-[1-(3,5-difluorophenyl)-4,6-difluorobenzimidazol-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 58459284
4-amino-6-[1-[6-fluoro-1-(5-methyl-3-pyridinyl)benzimidazol-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 58459153
4-amino-6-[[(1S)-1-(6-fluoro-1-pyridin-3-ylbenzimidazol-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 58459229
4-amino-6-[[(1R)-1-(6-fluoro-1-pyridin-2-ylbenzimidazol-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 58459373
4-amino-6-[1-(5-fluoro-1-pyridin-2-ylbenzimidazol-2-yl)ethylamino]pyrimidine-5-carbonitrile;4-amino-6-[1-(6-fluoro-1-pyridin-2-ylbenzimidazol-2-yl)ethylamino]pyrimidine-5-carbonitrile
CID 159749712
4-amino-6-[[(1R)-1-[6-fluoro-1-(3-pyridin-2-ylphenyl)benzimidazol-2-yl]ethyl]amino]pyrimidine-5-carbonitrile;4-amino-6-[[(1S)-1-[6-fluoro-1-(3-pyridin-2-ylphenyl)benzimidazol-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 157168454
4-amino-6-[[(1S)-1-[6-fluoro-1-(5-pyridin-2-yl-3-pyridinyl)benzimidazol-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 58459331
4-amino-6-[1-[3-(3-fluorophenyl)-4-oxopyrrolo[1,2-a][1,3,5]triazin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 70922102
4-amino-6-[[(1S)-1-(4,6-difluoro-1-pyridin-3-ylbenzimidazol-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 58459274
4-amino-6-[[(1S)-1-[1-(cyclopropylmethyl)-5-fluorobenzimidazol-2-yl]ethyl]amino]pyrimidine-5-carbonitrile;4-amino-6-[[(1S)-1-[1-(cyclopropylmethyl)-6-fluorobenzimidazol-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 158321480
2,4-diamino-6-[1-[3-(3,5-difluorophenyl)-8-methoxy-4-oxoquinazolin-2-yl]ethylamino]pyrimidine-5-carbonitrile
CID 90235357

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[[(1S)-1-[3-(3,5-difluorophenyl)-5-methoxyimidazo[4,5-b]pyridin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-6-[[(1S)-1-[3-(3,5-difluorophenyl)-5-methoxyimidazo[4,5-b]pyridin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile (CID 70979002) is 4-amino-6-[[(1S)-1-[3-(3,5-difluorophenyl)-5-methoxyimidazo[4,5-b]pyridin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-6-[[(1S)-1-[3-(3,5-difluorophenyl)-5-methoxyimidazo[4,5-b]pyridin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-6-[[(1S)-1-[3-(3,5-difluorophenyl)-5-methoxyimidazo[4,5-b]pyridin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile is COc1ccc2nc([C@H](C)Nc3ncnc(N)c3C#N)n(-c3cc(F)cc(F)c3)c2n1.
What is the InChIKey of 4-amino-6-[[(1S)-1-[3-(3,5-difluorophenyl)-5-methoxyimidazo[4,5-b]pyridin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
The InChIKey is PKQZCUJMOWMXQH-JTQLQIEISA-N. The full InChI is InChI=1S/C20H16F2N8O/c1-10(27-18-14(8-23)17(24)25-9-26-18)19-28-15-3-4-16(31-2)29-20(15)30(19)13-6-11(21)5-12(22)7-13/h3-7,9-10H,1-2H3,(H3,24,25,26,27)/t10-/m0/s1.
What are the key properties of 4-amino-6-[[(1S)-1-[3-(3,5-difluorophenyl)-5-methoxyimidazo[4,5-b]pyridin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile?
4-amino-6-[[(1S)-1-[3-(3,5-difluorophenyl)-5-methoxyimidazo[4,5-b]pyridin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile has a molecular weight of 422.40 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-6-[[(1S)-1-[3-(3,5-difluorophenyl)-5-methoxyimidazo[4,5-b]pyridin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 70979002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).