5-chloro-4-(7-fluoro-2-morpholin-4-yl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;ethane;oxane-3-carbonitrile

C26H35ClFN7O2 — CID 171660926

IUPAC5-chloro-4-(7-fluoro-2-morpholin-4-yl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;ethane;oxane-3-carbonitrile
SMILESCC.CC(C)n1c(N2CCOCC2)nc2c(F)cc(-c3nc(N)ncc3Cl)cc21.N#CC1CCCOC1
InChIInChI=1S/C18H20ClFN6O.C6H9NO.C2H6/c1-10(2)26-14-8-11(15-12(19)9-22-17(21)23-15)7-13(20)16(14)24-18(26)25-3-5-27-6-4-25;7-4-6-2-1-3-8-5-6;1-2/h7-10H,3-6H2,1-2H3,(H2,21,22,23);6H,1-3,5H2;1-2H3
InChIKeyAMWJTHLCUGNCMS-UHFFFAOYSA-N
MW532.06 g/mol
LogP5.25
Rot. Bonds3

About 5-chloro-4-(7-fluoro-2-morpholin-4-yl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;ethane;oxane-3-carbonitrile

5-chloro-4-(7-fluoro-2-morpholin-4-yl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;ethane;oxane-3-carbonitrile (PubChem CID 171660926) has the molecular formula C26H35ClFN7O2 and a molecular weight of 532.06 g/mol. Its IUPAC name is 5-chloro-4-(7-fluoro-2-morpholin-4-yl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;ethane;oxane-3-carbonitrile.

Molecular Properties

Compound Name5-chloro-4-(7-fluoro-2-morpholin-4-yl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;ethane;oxane-3-carbonitrile
PubChem CID171660926
Molecular FormulaC26H35ClFN7O2
Molecular Weight532.06 g/mol
Exact Mass531.25
IUPAC Name5-chloro-4-(7-fluoro-2-morpholin-4-yl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;ethane;oxane-3-carbonitrile
SMILESCC.CC(C)n1c(N2CCOCC2)nc2c(F)cc(-c3nc(N)ncc3Cl)cc21.N#CC1CCCOC1
InChIInChI=1S/C18H20ClFN6O.C6H9NO.C2H6/c1-10(2)26-14-8-11(15-12(19)9-22-17(21)23-15)7-13(20)16(14)24-18(26)25-3-5-27-6-4-25;7-4-6-2-1-3-8-5-6;1-2/h7-10H,3-6H2,1-2H3,(H2,21,22,23);6H,1-3,5H2;1-2H3
InChIKeyAMWJTHLCUGNCMS-UHFFFAOYSA-N
XLogP5.25
TPSA115.11 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.06
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

5-chloro-4-[2-(6,6-difluoro-4-methyl-1,4-diazepan-1-yl)-7-fluoro-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-amine;oxane-3-carbonitrile
CID 171659819
(3S,4R)-4-[[5-chloro-4-[7-fluoro-2-(1,4-oxazepan-4-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]oxan-3-ol
CID 171661474
5-chloro-4-[7-fluoro-2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-amine;1-methylsulfinylpiperidine-3-carbonitrile
CID 171659701
2-[6-(2-amino-5-chloropyrimidin-4-yl)-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]propan-2-ol;3-propan-2-yloxycyclohexane-1-carbonitrile
CID 171659569
(4R)-1-[6-[5-chloro-2-[[(3S,4R)-3-hydroxyoxan-4-yl]amino]pyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]azepan-4-ol
CID 171659637
5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;5-oxaspiro[3.4]octan-8-ol
CID 171659707
2-[6-(2-amino-5-chloropyrimidin-4-yl)-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]propan-2-ol;2-propan-2-yloxycyclopentan-1-ol
CID 171661054
2-amino-4-[7-fluoro-2-(6-oxa-3-azabicyclo[3.1.1]heptan-3-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidine-5-carbonitrile;3-cyclopropyloxycyclohexan-1-ol
CID 171660381
5-chloro-4-[7-fluoro-2-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-amine;(4-hydroxycyclohexyl) N-methylcarbamate
CID 171661409
(3R,4R)-4-[[5-chloro-4-[7-fluoro-2-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-1-methylsulfonylpiperidine-3-carbonitrile
CID 171661339
(3R,4R)-4-[[5-chloro-4-[7-fluoro-2-(2-hydroxypropan-2-yl)-3-propan-2-ylbenzimidazol-5-yl]pyrimidin-2-yl]amino]-1-methylsulfonylpiperidine-3-carbonitrile
CID 171660053
5-chloro-4-(4-methoxy-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)pyrimidin-2-amine;oxan-3-ol
CID 171661024

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(7-fluoro-2-morpholin-4-yl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;ethane;oxane-3-carbonitrile?
The IUPAC name of 5-chloro-4-(7-fluoro-2-morpholin-4-yl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;ethane;oxane-3-carbonitrile (CID 171660926) is 5-chloro-4-(7-fluoro-2-morpholin-4-yl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;ethane;oxane-3-carbonitrile.
What is the SMILES notation for 5-chloro-4-(7-fluoro-2-morpholin-4-yl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;ethane;oxane-3-carbonitrile?
The canonical SMILES for 5-chloro-4-(7-fluoro-2-morpholin-4-yl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;ethane;oxane-3-carbonitrile is CC.CC(C)n1c(N2CCOCC2)nc2c(F)cc(-c3nc(N)ncc3Cl)cc21.N#CC1CCCOC1.
What is the InChIKey of 5-chloro-4-(7-fluoro-2-morpholin-4-yl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;ethane;oxane-3-carbonitrile?
The InChIKey is AMWJTHLCUGNCMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClFN6O.C6H9NO.C2H6/c1-10(2)26-14-8-11(15-12(19)9-22-17(21)23-15)7-13(20)16(14)24-18(26)25-3-5-27-6-4-25;7-4-6-2-1-3-8-5-6;1-2/h7-10H,3-6H2,1-2H3,(H2,21,22,23);6H,1-3,5H2;1-2H3.
What are the key properties of 5-chloro-4-(7-fluoro-2-morpholin-4-yl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;ethane;oxane-3-carbonitrile?
5-chloro-4-(7-fluoro-2-morpholin-4-yl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;ethane;oxane-3-carbonitrile has a molecular weight of 532.06 g/mol, XLogP of 5.25, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(7-fluoro-2-morpholin-4-yl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;ethane;oxane-3-carbonitrile is sourced from PubChem (CID 171660926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).