4-fluoro-N-methyl-7-[4-[(3R)-3-methylmorpholin-4-yl]-6-[1-(methylsulfonimidoyl)cyclopropyl]pyrimidin-2-yl]-1H-benzimidazol-2-amine

C21H26FN7O2S — CID 54761646

IUPAC4-fluoro-N-methyl-7-[4-[(3R)-3-methylmorpholin-4-yl]-6-[1-(methylsulfonimidoyl)cyclopropyl]pyrimidin-2-yl]-1H-benzimidazol-2-amine
SMILES[H]N=[S@](C)(=O)C1(c2cc(N3CCOC[C@H]3C)nc(-c3ccc(F)c4nc(NC)[nH]c34)n2)CC1
InChIInChI=1S/C21H26FN7O2S/c1-12-11-31-9-8-29(12)16-10-15(21(6-7-21)32(3,23)30)25-19(26-16)13-4-5-14(22)18-17(13)27-20(24-2)28-18/h4-5,10,12,23H,6-9,11H2,1-3H3,(H2,24,27,28)/t12-,32-/m1/s1
InChIKeyZTMILMYRTMJHOR-CGRYZCQKSA-N
MW459.55 g/mol
LogP3.09
Rot. Bonds5

About 4-fluoro-N-methyl-7-[4-[(3R)-3-methylmorpholin-4-yl]-6-[1-(methylsulfonimidoyl)cyclopropyl]pyrimidin-2-yl]-1H-benzimidazol-2-amine

4-fluoro-N-methyl-7-[4-[(3R)-3-methylmorpholin-4-yl]-6-[1-(methylsulfonimidoyl)cyclopropyl]pyrimidin-2-yl]-1H-benzimidazol-2-amine (PubChem CID 54761646) has the molecular formula C21H26FN7O2S and a molecular weight of 459.55 g/mol. Its IUPAC name is 4-fluoro-N-methyl-7-[4-[(3R)-3-methylmorpholin-4-yl]-6-[1-(methylsulfonimidoyl)cyclopropyl]pyrimidin-2-yl]-1H-benzimidazol-2-amine.

Molecular Properties

Compound Name4-fluoro-N-methyl-7-[4-[(3R)-3-methylmorpholin-4-yl]-6-[1-(methylsulfonimidoyl)cyclopropyl]pyrimidin-2-yl]-1H-benzimidazol-2-amine
PubChem CID54761646
Molecular FormulaC21H26FN7O2S
Molecular Weight459.55 g/mol
Exact Mass459.19
IUPAC Name4-fluoro-N-methyl-7-[4-[(3R)-3-methylmorpholin-4-yl]-6-[1-(methylsulfonimidoyl)cyclopropyl]pyrimidin-2-yl]-1H-benzimidazol-2-amine
SMILES[H]N=[S@](C)(=O)C1(c2cc(N3CCOC[C@H]3C)nc(-c3ccc(F)c4nc(NC)[nH]c34)n2)CC1
InChIInChI=1S/C21H26FN7O2S/c1-12-11-31-9-8-29(12)16-10-15(21(6-7-21)32(3,23)30)25-19(26-16)13-4-5-14(22)18-17(13)27-20(24-2)28-18/h4-5,10,12,23H,6-9,11H2,1-3H3,(H2,24,27,28)/t12-,32-/m1/s1
InChIKeyZTMILMYRTMJHOR-CGRYZCQKSA-N
XLogP3.09
TPSA119.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.55
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

4-fluoro-N-methyl-7-[4-[(3R)-3-methylmorpholin-4-yl]-6-[1-(methylsulfonimidoyl)cyclopropyl]pyrimidin-2-yl]-1H-benzimidazol-2-amine
CID 54761647
imino-methyl-[1-[6-[(3S)-3-methylmorpholin-4-yl]-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]cyclopropyl]-oxo-λ6-sulfane
CID 119081226
CID 167996467
CID 167996467
imino-methyl-[1-[6-[(3R)-3-methylmorpholin-4-yl]-2-methylsulfanylpyrimidin-4-yl]cyclopropyl]-oxo-λ6-sulfane
CID 166756222
imino-methyl-[1-[6-[(3R)-3-methylmorpholin-4-yl]-2-(5-methyl-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]cyclopropyl]-oxo-λ6-sulfane
CID 154961493
imino-[1-[2-methoxy-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]cyclopropyl]-methyl-oxo-λ6-sulfane
CID 171463158
imino-[4-[2-(1H-indol-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]oxan-4-yl]-methyl-oxo-λ6-sulfane
CID 54762020
[1-[2-(5-tert-butyl-1H-pyrrolo[2,3-b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]cyclopropyl]-imino-methyl-oxo-λ6-sulfane
CID 154961462
[1-[2-(1-but-3-ynylpyrrolo[2,3-b]pyridin-4-yl)-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]cyclopropyl]-imino-methyl-oxo-λ6-sulfane
CID 172537295
[4-[4-[1-(2-fluorophenyl)sulfonylcyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]carbamic acid
CID 68954130
[4-[4-[1-(2,6-difluorophenyl)sulfonylcyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]carbamic acid
CID 68951133
imino-methyl-[1-[2-[(3R)-3-methylmorpholin-4-yl]-6-naphthalen-1-ylpyrimidin-4-yl]cyclopropyl]-oxo-λ6-sulfane
CID 166756257

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-methyl-7-[4-[(3R)-3-methylmorpholin-4-yl]-6-[1-(methylsulfonimidoyl)cyclopropyl]pyrimidin-2-yl]-1H-benzimidazol-2-amine?
The IUPAC name of 4-fluoro-N-methyl-7-[4-[(3R)-3-methylmorpholin-4-yl]-6-[1-(methylsulfonimidoyl)cyclopropyl]pyrimidin-2-yl]-1H-benzimidazol-2-amine (CID 54761646) is 4-fluoro-N-methyl-7-[4-[(3R)-3-methylmorpholin-4-yl]-6-[1-(methylsulfonimidoyl)cyclopropyl]pyrimidin-2-yl]-1H-benzimidazol-2-amine.
What is the SMILES notation for 4-fluoro-N-methyl-7-[4-[(3R)-3-methylmorpholin-4-yl]-6-[1-(methylsulfonimidoyl)cyclopropyl]pyrimidin-2-yl]-1H-benzimidazol-2-amine?
The canonical SMILES for 4-fluoro-N-methyl-7-[4-[(3R)-3-methylmorpholin-4-yl]-6-[1-(methylsulfonimidoyl)cyclopropyl]pyrimidin-2-yl]-1H-benzimidazol-2-amine is [H]N=[S@](C)(=O)C1(c2cc(N3CCOC[C@H]3C)nc(-c3ccc(F)c4nc(NC)[nH]c34)n2)CC1.
What is the InChIKey of 4-fluoro-N-methyl-7-[4-[(3R)-3-methylmorpholin-4-yl]-6-[1-(methylsulfonimidoyl)cyclopropyl]pyrimidin-2-yl]-1H-benzimidazol-2-amine?
The InChIKey is ZTMILMYRTMJHOR-CGRYZCQKSA-N. The full InChI is InChI=1S/C21H26FN7O2S/c1-12-11-31-9-8-29(12)16-10-15(21(6-7-21)32(3,23)30)25-19(26-16)13-4-5-14(22)18-17(13)27-20(24-2)28-18/h4-5,10,12,23H,6-9,11H2,1-3H3,(H2,24,27,28)/t12-,32-/m1/s1.
What are the key properties of 4-fluoro-N-methyl-7-[4-[(3R)-3-methylmorpholin-4-yl]-6-[1-(methylsulfonimidoyl)cyclopropyl]pyrimidin-2-yl]-1H-benzimidazol-2-amine?
4-fluoro-N-methyl-7-[4-[(3R)-3-methylmorpholin-4-yl]-6-[1-(methylsulfonimidoyl)cyclopropyl]pyrimidin-2-yl]-1H-benzimidazol-2-amine has a molecular weight of 459.55 g/mol, XLogP of 3.09, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-methyl-7-[4-[(3R)-3-methylmorpholin-4-yl]-6-[1-(methylsulfonimidoyl)cyclopropyl]pyrimidin-2-yl]-1H-benzimidazol-2-amine is sourced from PubChem (CID 54761646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).