butyl-[2-(4-fluoro-2-methylbenzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-oxo-λ6-sulfane

C22H29FN6O2S — CID 137417709

IUPACbutyl-[2-(4-fluoro-2-methylbenzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-oxo-λ6-sulfane
SMILESCCCCS(C)(=O)=Nc1cc(N2CCOC[C@H]2C)nc(-n2c(C)nc3c(F)cccc32)n1
InChIInChI=1S/C22H29FN6O2S/c1-5-6-12-32(4,30)27-19-13-20(28-10-11-31-14-15(28)2)26-22(25-19)29-16(3)24-21-17(23)8-7-9-18(21)29/h7-9,13,15H,5-6,10-12,14H2,1-4H3/t15-,32?/m1/s1
InChIKeyMZFJJCCBZMTUMC-AFNFGUAVSA-N
MW460.58 g/mol
LogP4.02
Rot. Bonds6

About butyl-[2-(4-fluoro-2-methylbenzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-oxo-λ6-sulfane

butyl-[2-(4-fluoro-2-methylbenzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-oxo-λ6-sulfane (PubChem CID 137417709) has the molecular formula C22H29FN6O2S and a molecular weight of 460.58 g/mol. Its IUPAC name is butyl-[2-(4-fluoro-2-methylbenzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-oxo-λ6-sulfane.

Molecular Properties

Compound Namebutyl-[2-(4-fluoro-2-methylbenzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-oxo-λ6-sulfane
PubChem CID137417709
Molecular FormulaC22H29FN6O2S
Molecular Weight460.58 g/mol
Exact Mass460.21
IUPAC Namebutyl-[2-(4-fluoro-2-methylbenzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-oxo-λ6-sulfane
SMILESCCCCS(C)(=O)=Nc1cc(N2CCOC[C@H]2C)nc(-n2c(C)nc3c(F)cccc32)n1
InChIInChI=1S/C22H29FN6O2S/c1-5-6-12-32(4,30)27-19-13-20(28-10-11-31-14-15(28)2)26-22(25-19)29-16(3)24-21-17(23)8-7-9-18(21)29/h7-9,13,15H,5-6,10-12,14H2,1-4H3/t15-,32?/m1/s1
InChIKeyMZFJJCCBZMTUMC-AFNFGUAVSA-N
XLogP4.02
TPSA85.50 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.58
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze butyl-[2-(4-fluoro-2-methylbenzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-oxo-λ6-sulfane with MolForge

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Launch Full Analysis

Related Compounds

1-[4-[1-(amino-methyl-oxo-λ6-sulfanylidene)propan-2-yl]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-4-fluoro-N-methylbenzimidazol-2-amine
CID 123977376
[2-(benzimidazol-1-yl)-6-(3-methylmorpholin-4-yl)pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane
CID 137405562
[2-(benzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-cyclopropyl-methyl-oxo-λ6-sulfane
CID 137405601
dimethyl-[2-(2-methylimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-oxo-λ6-sulfane
CID 142518006
dimethyl-[6-[(3R)-3-methylmorpholin-4-yl]-2-(2-propylimidazol-1-yl)pyrimidin-4-yl]imino-oxo-λ6-sulfane;ethane
CID 142518092
6-(3-methylmorpholin-4-yl)pyridine-2-sulfonamide
CID 154940920
[2-(1H-indol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-dimethyl-oxo-λ6-sulfane
CID 137417929
4-[4-chloro-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]-3-methylmorpholine
CID 123801845
4-[4-[(3R)-3-methylmorpholin-4-yl]-6-[[methyl-(oxetan-3-yl)-oxo-λ6-sulfanylidene]amino]pyrimidin-2-yl]pyridin-2-amine
CID 137417679
4-[4-[(cyclopropyl-methyl-oxo-λ6-sulfanylidene)amino]-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-2-yl]pyrimidin-2-amine
CID 155658783
4-[6-chloro-5-methyl-4-(methylsulfonylmethyl)-2-pyridinyl]-3-methylmorpholine
CID 175431914
(3R)-4-[6-chloro-5-methyl-4-(methylsulfonylmethyl)-2-pyridinyl]-3-methylmorpholine
CID 166928268

Frequently Asked Questions

What is the IUPAC name of butyl-[2-(4-fluoro-2-methylbenzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-oxo-λ6-sulfane?
The IUPAC name of butyl-[2-(4-fluoro-2-methylbenzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-oxo-λ6-sulfane (CID 137417709) is butyl-[2-(4-fluoro-2-methylbenzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-oxo-λ6-sulfane.
What is the SMILES notation for butyl-[2-(4-fluoro-2-methylbenzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-oxo-λ6-sulfane?
The canonical SMILES for butyl-[2-(4-fluoro-2-methylbenzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-oxo-λ6-sulfane is CCCCS(C)(=O)=Nc1cc(N2CCOC[C@H]2C)nc(-n2c(C)nc3c(F)cccc32)n1.
What is the InChIKey of butyl-[2-(4-fluoro-2-methylbenzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-oxo-λ6-sulfane?
The InChIKey is MZFJJCCBZMTUMC-AFNFGUAVSA-N. The full InChI is InChI=1S/C22H29FN6O2S/c1-5-6-12-32(4,30)27-19-13-20(28-10-11-31-14-15(28)2)26-22(25-19)29-16(3)24-21-17(23)8-7-9-18(21)29/h7-9,13,15H,5-6,10-12,14H2,1-4H3/t15-,32?/m1/s1.
What are the key properties of butyl-[2-(4-fluoro-2-methylbenzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-oxo-λ6-sulfane?
butyl-[2-(4-fluoro-2-methylbenzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-oxo-λ6-sulfane has a molecular weight of 460.58 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butyl-[2-(4-fluoro-2-methylbenzimidazol-1-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]imino-methyl-oxo-λ6-sulfane is sourced from PubChem (CID 137417709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).