(3S,4R)-4-[[4-[2-(azetidin-3-yl)-7-fluoro-3-propan-2-ylbenzimidazol-5-yl]-5-chloropyrimidin-2-yl]amino]oxan-3-ol

C22H26ClFN6O2 — CID 146219828

IUPAC(3S,4R)-4-[[4-[2-(azetidin-3-yl)-7-fluoro-3-propan-2-ylbenzimidazol-5-yl]-5-chloropyrimidin-2-yl]amino]oxan-3-ol
SMILESCC(C)n1c(C2CNC2)nc2c(F)cc(-c3nc(N[C@@H]4CCOC[C@H]4O)ncc3Cl)cc21
InChIInChI=1S/C22H26ClFN6O2/c1-11(2)30-17-6-12(5-15(24)20(17)28-21(30)13-7-25-8-13)19-14(23)9-26-22(29-19)27-16-3-4-32-10-18(16)31/h5-6,9,11,13,16,18,25,31H,3-4,7-8,10H2,1-2H3,(H,26,27,29)/t16-,18-/m1/s1
InChIKeyNNNILSWONKWIJC-SJLPKXTDSA-N
MW460.94 g/mol
LogP3.12
Rot. Bonds5

About (3S,4R)-4-[[4-[2-(azetidin-3-yl)-7-fluoro-3-propan-2-ylbenzimidazol-5-yl]-5-chloropyrimidin-2-yl]amino]oxan-3-ol

(3S,4R)-4-[[4-[2-(azetidin-3-yl)-7-fluoro-3-propan-2-ylbenzimidazol-5-yl]-5-chloropyrimidin-2-yl]amino]oxan-3-ol (PubChem CID 146219828) has the molecular formula C22H26ClFN6O2 and a molecular weight of 460.94 g/mol. Its IUPAC name is (3S,4R)-4-[[4-[2-(azetidin-3-yl)-7-fluoro-3-propan-2-ylbenzimidazol-5-yl]-5-chloropyrimidin-2-yl]amino]oxan-3-ol.

Molecular Properties

Compound Name(3S,4R)-4-[[4-[2-(azetidin-3-yl)-7-fluoro-3-propan-2-ylbenzimidazol-5-yl]-5-chloropyrimidin-2-yl]amino]oxan-3-ol
PubChem CID146219828
Molecular FormulaC22H26ClFN6O2
Molecular Weight460.94 g/mol
Exact Mass460.18
IUPAC Name(3S,4R)-4-[[4-[2-(azetidin-3-yl)-7-fluoro-3-propan-2-ylbenzimidazol-5-yl]-5-chloropyrimidin-2-yl]amino]oxan-3-ol
SMILESCC(C)n1c(C2CNC2)nc2c(F)cc(-c3nc(N[C@@H]4CCOC[C@H]4O)ncc3Cl)cc21
InChIInChI=1S/C22H26ClFN6O2/c1-11(2)30-17-6-12(5-15(24)20(17)28-21(30)13-7-25-8-13)19-14(23)9-26-22(29-19)27-16-3-4-32-10-18(16)31/h5-6,9,11,13,16,18,25,31H,3-4,7-8,10H2,1-2H3,(H,26,27,29)/t16-,18-/m1/s1
InChIKeyNNNILSWONKWIJC-SJLPKXTDSA-N
XLogP3.12
TPSA97.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.94
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (3S,4R)-4-[[4-[2-(azetidin-3-yl)-7-fluoro-3-propan-2-ylbenzimidazol-5-yl]-5-chloropyrimidin-2-yl]amino]oxan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-[[4-[2-(azetidin-3-yl)-7-fluoro-3-propan-2-ylbenzimidazol-5-yl]-5-chloropyrimidin-2-yl]amino]oxan-3-ol?
The IUPAC name of (3S,4R)-4-[[4-[2-(azetidin-3-yl)-7-fluoro-3-propan-2-ylbenzimidazol-5-yl]-5-chloropyrimidin-2-yl]amino]oxan-3-ol (CID 146219828) is (3S,4R)-4-[[4-[2-(azetidin-3-yl)-7-fluoro-3-propan-2-ylbenzimidazol-5-yl]-5-chloropyrimidin-2-yl]amino]oxan-3-ol.
What is the SMILES notation for (3S,4R)-4-[[4-[2-(azetidin-3-yl)-7-fluoro-3-propan-2-ylbenzimidazol-5-yl]-5-chloropyrimidin-2-yl]amino]oxan-3-ol?
The canonical SMILES for (3S,4R)-4-[[4-[2-(azetidin-3-yl)-7-fluoro-3-propan-2-ylbenzimidazol-5-yl]-5-chloropyrimidin-2-yl]amino]oxan-3-ol is CC(C)n1c(C2CNC2)nc2c(F)cc(-c3nc(N[C@@H]4CCOC[C@H]4O)ncc3Cl)cc21.
What is the InChIKey of (3S,4R)-4-[[4-[2-(azetidin-3-yl)-7-fluoro-3-propan-2-ylbenzimidazol-5-yl]-5-chloropyrimidin-2-yl]amino]oxan-3-ol?
The InChIKey is NNNILSWONKWIJC-SJLPKXTDSA-N. The full InChI is InChI=1S/C22H26ClFN6O2/c1-11(2)30-17-6-12(5-15(24)20(17)28-21(30)13-7-25-8-13)19-14(23)9-26-22(29-19)27-16-3-4-32-10-18(16)31/h5-6,9,11,13,16,18,25,31H,3-4,7-8,10H2,1-2H3,(H,26,27,29)/t16-,18-/m1/s1.
What are the key properties of (3S,4R)-4-[[4-[2-(azetidin-3-yl)-7-fluoro-3-propan-2-ylbenzimidazol-5-yl]-5-chloropyrimidin-2-yl]amino]oxan-3-ol?
(3S,4R)-4-[[4-[2-(azetidin-3-yl)-7-fluoro-3-propan-2-ylbenzimidazol-5-yl]-5-chloropyrimidin-2-yl]amino]oxan-3-ol has a molecular weight of 460.94 g/mol, XLogP of 3.12, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-[[4-[2-(azetidin-3-yl)-7-fluoro-3-propan-2-ylbenzimidazol-5-yl]-5-chloropyrimidin-2-yl]amino]oxan-3-ol is sourced from PubChem (CID 146219828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).