5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;5-oxaspiro[3.4]octan-8-ol

C22H27ClFN5O2 — CID 171659707

IUPAC5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;5-oxaspiro[3.4]octan-8-ol
SMILESCc1nc2c(F)cc(-c3nc(N)ncc3Cl)cc2n1C(C)C.OC1CCOC12CCC2
InChIInChI=1S/C15H15ClFN5.C7H12O2/c1-7(2)22-8(3)20-14-11(17)4-9(5-12(14)22)13-10(16)6-19-15(18)21-13;8-6-2-5-9-7(6)3-1-4-7/h4-7H,1-3H3,(H2,18,19,21);6,8H,1-5H2
InChIKeyRHNORZFTASFNEA-UHFFFAOYSA-N
MW447.94 g/mol
LogP4.45
Rot. Bonds2

About 5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;5-oxaspiro[3.4]octan-8-ol

5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;5-oxaspiro[3.4]octan-8-ol (PubChem CID 171659707) has the molecular formula C22H27ClFN5O2 and a molecular weight of 447.94 g/mol. Its IUPAC name is 5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;5-oxaspiro[3.4]octan-8-ol.

Molecular Properties

Compound Name5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;5-oxaspiro[3.4]octan-8-ol
PubChem CID171659707
Molecular FormulaC22H27ClFN5O2
Molecular Weight447.94 g/mol
Exact Mass447.18
IUPAC Name5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;5-oxaspiro[3.4]octan-8-ol
SMILESCc1nc2c(F)cc(-c3nc(N)ncc3Cl)cc2n1C(C)C.OC1CCOC12CCC2
InChIInChI=1S/C15H15ClFN5.C7H12O2/c1-7(2)22-8(3)20-14-11(17)4-9(5-12(14)22)13-10(16)6-19-15(18)21-13;8-6-2-5-9-7(6)3-1-4-7/h4-7H,1-3H3,(H2,18,19,21);6,8H,1-5H2
InChIKeyRHNORZFTASFNEA-UHFFFAOYSA-N
XLogP4.45
TPSA99.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.94
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(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
4-[[[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]methyl]oxan-4-ol
CID 171660151
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
5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyridin-2-amine
CID 171660900
5-chloro-4-(7-fluoro-2-morpholin-4-yl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;ethane;oxane-3-carbonitrile
CID 171660926
5-chloro-N-[[(2S,5S)-5-ethyloxolan-2-yl]methyl]-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
CID 171661447
[3-[[[5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]methyl]oxetan-3-yl]methanol
CID 171660721
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
4-fluoro-6-(5-fluoro-2-methylpyrimidin-4-yl)-2-methyl-1-propan-2-ylbenzimidazole
CID 142373688
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
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
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

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;5-oxaspiro[3.4]octan-8-ol?
The IUPAC name of 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) is 5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;5-oxaspiro[3.4]octan-8-ol.
What is the SMILES notation for 5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;5-oxaspiro[3.4]octan-8-ol?
The canonical SMILES for 5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;5-oxaspiro[3.4]octan-8-ol is Cc1nc2c(F)cc(-c3nc(N)ncc3Cl)cc2n1C(C)C.OC1CCOC12CCC2.
What is the InChIKey of 5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;5-oxaspiro[3.4]octan-8-ol?
The InChIKey is RHNORZFTASFNEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClFN5.C7H12O2/c1-7(2)22-8(3)20-14-11(17)4-9(5-12(14)22)13-10(16)6-19-15(18)21-13;8-6-2-5-9-7(6)3-1-4-7/h4-7H,1-3H3,(H2,18,19,21);6,8H,1-5H2.
What are the key properties of 5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;5-oxaspiro[3.4]octan-8-ol?
5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;5-oxaspiro[3.4]octan-8-ol has a molecular weight of 447.94 g/mol, XLogP of 4.45, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine;5-oxaspiro[3.4]octan-8-ol is sourced from PubChem (CID 171659707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).