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

C36H36F2N14 — CID 158321480

IUPAC4-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
SMILESC[C@H](Nc1ncnc(N)c1C#N)c1nc2cc(F)ccc2n1CC1CC1.C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2n1CC1CC1
InChIInChI=1S/2C18H18FN7/c1-10(24-17-13(7-20)16(21)22-9-23-17)18-25-14-6-12(19)4-5-15(14)26(18)8-11-2-3-11;1-10(24-17-13(7-20)16(21)22-9-23-17)18-25-14-5-4-12(19)6-15(14)26(18)8-11-2-3-11/h2*4-6,9-11H,2-3,8H2,1H3,(H3,21,22,23,24)/t2*10-/m00/s1
InChIKeyGOXCPPYUPPCBBY-LARVRRBISA-N
MW702.78 g/mol
LogP6.00
Rot. Bonds10

About 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

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 (PubChem CID 158321480) has the molecular formula C36H36F2N14 and a molecular weight of 702.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID158321480
Molecular FormulaC36H36F2N14
Molecular Weight702.78 g/mol
Exact Mass702.32
IUPAC Name4-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
SMILESC[C@H](Nc1ncnc(N)c1C#N)c1nc2cc(F)ccc2n1CC1CC1.C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2n1CC1CC1
InChIInChI=1S/2C18H18FN7/c1-10(24-17-13(7-20)16(21)22-9-23-17)18-25-14-6-12(19)4-5-15(14)26(18)8-11-2-3-11;1-10(24-17-13(7-20)16(21)22-9-23-17)18-25-14-5-4-12(19)6-15(14)26(18)8-11-2-3-11/h2*4-6,9-11H,2-3,8H2,1H3,(H3,21,22,23,24)/t2*10-/m00/s1
InChIKeyGOXCPPYUPPCBBY-LARVRRBISA-N
XLogP6.00
TPSA210.88 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500702.78
LogP ≤ 56.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze 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 with MolForge

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Related Compounds

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-pyridin-2-ylbenzimidazol-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 58459373
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
1-(cyclopropylmethyl)-6-fluoro-2-propan-2-ylbenzimidazole
CID 58459395
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-[[(1S)-1-[3-(3,5-difluorophenyl)-5-methoxyimidazo[4,5-b]pyridin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 70979002
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
2-[1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-3-ethoxy-6-fluoroquinoline-4-carboxylic acid
CID 123500471
2-[(1S)-1-[(6-amino-5-cyanopyrimidin-4-yl)amino]ethyl]-6-fluoro-N-(2-hydroxypropyl)quinoline-3-carboxamide
CID 56592779

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H](Nc1ncnc(N)c1C#N)c1nc2cc(F)ccc2n1CC1CC1.C[C@H](Nc1ncnc(N)c1C#N)c1nc2ccc(F)cc2n1CC1CC1.
What is the InChIKey of 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?
The InChIKey is GOXCPPYUPPCBBY-LARVRRBISA-N. The full InChI is InChI=1S/2C18H18FN7/c1-10(24-17-13(7-20)16(21)22-9-23-17)18-25-14-6-12(19)4-5-15(14)26(18)8-11-2-3-11;1-10(24-17-13(7-20)16(21)22-9-23-17)18-25-14-5-4-12(19)6-15(14)26(18)8-11-2-3-11/h2*4-6,9-11H,2-3,8H2,1H3,(H3,21,22,23,24)/t2*10-/m00/s1.
What are the key properties of 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?
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 has a molecular weight of 702.78 g/mol, XLogP of 6.00, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158321480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).