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

C27H35ClFN7O4 — CID 171661409

IUPAC5-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
SMILESCC(C)n1c(N2CC3CC2CO3)nc2c(F)cc(-c3nc(N)ncc3Cl)cc21.CNC(=O)OC1CCC(O)CC1
InChIInChI=1S/C19H20ClFN6O.C8H15NO3/c1-9(2)27-15-4-10(16-13(20)6-23-18(22)24-16)3-14(21)17(15)25-19(27)26-7-12-5-11(26)8-28-12;1-9-8(11)12-7-4-2-6(10)3-5-7/h3-4,6,9,11-12H,5,7-8H2,1-2H3,(H2,22,23,24);6-7,10H,2-5H2,1H3,(H,9,11)
InChIKeyVGHWFSMWXOZFSJ-UHFFFAOYSA-N
MW576.07 g/mol
LogP4.07
Rot. Bonds4

About 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

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 (PubChem CID 171661409) has the molecular formula C27H35ClFN7O4 and a molecular weight of 576.07 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-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
PubChem CID171661409
Molecular FormulaC27H35ClFN7O4
Molecular Weight576.07 g/mol
Exact Mass575.24
IUPAC Name5-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
SMILESCC(C)n1c(N2CC3CC2CO3)nc2c(F)cc(-c3nc(N)ncc3Cl)cc21.CNC(=O)OC1CCC(O)CC1
InChIInChI=1S/C19H20ClFN6O.C8H15NO3/c1-9(2)27-15-4-10(16-13(20)6-23-18(22)24-16)3-14(21)17(15)25-19(27)26-7-12-5-11(26)8-28-12;1-9-8(11)12-7-4-2-6(10)3-5-7/h3-4,6,9,11-12H,5,7-8H2,1-2H3,(H2,22,23,24);6-7,10H,2-5H2,1H3,(H,9,11)
InChIKeyVGHWFSMWXOZFSJ-UHFFFAOYSA-N
XLogP4.07
TPSA140.65 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.07
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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
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
(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
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-morpholin-4-yl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;ethane;oxane-3-carbonitrile
CID 171660926
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
(1S,3R,4R)-4-[[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]cyclohexane-1,3-diol
CID 171660559
methyl (3R)-3-[6-[5-chloro-2-[[(1S,2S,4R,5S)-4-fluoro-2-hydroxy-6,8-dioxabicyclo[3.2.1]octan-3-yl]amino]pyrimidin-4-yl]-4-fluoro-1-propan-2-ylbenzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 177073251
(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
(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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)n1c(N2CC3CC2CO3)nc2c(F)cc(-c3nc(N)ncc3Cl)cc21.CNC(=O)OC1CCC(O)CC1.
What is the InChIKey of 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?
The InChIKey is VGHWFSMWXOZFSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFN6O.C8H15NO3/c1-9(2)27-15-4-10(16-13(20)6-23-18(22)24-16)3-14(21)17(15)25-19(27)26-7-12-5-11(26)8-28-12;1-9-8(11)12-7-4-2-6(10)3-5-7/h3-4,6,9,11-12H,5,7-8H2,1-2H3,(H2,22,23,24);6-7,10H,2-5H2,1H3,(H,9,11).
What are the key properties of 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?
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 has a molecular weight of 576.07 g/mol, XLogP of 4.07, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171661409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).