1-(azetidin-1-yl)-2-[(2R)-4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-2-methylmorpholin-2-yl]ethanone

C31H36F2N8O2 — CID 146327245

IUPAC1-(azetidin-1-yl)-2-[(2R)-4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-2-methylmorpholin-2-yl]ethanone
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCO[C@](C)(CC(=O)N6CCC6)C5)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C31H36F2N8O2/c1-19(2)41-20(3)36-29-23(32)12-22(13-25(29)41)28-24(33)16-35-30(38-28)37-26-7-6-21(15-34-26)17-39-10-11-43-31(4,18-39)14-27(42)40-8-5-9-40/h6-7,12-13,15-16,19H,5,8-11,14,17-18H2,1-4H3,(H,34,35,37,38)/t31-/m1/s1
InChIKeyGTKDWMFZKJOJLG-WJOKGBTCSA-N
MW590.68 g/mol
LogP5.01
Rot. Bonds8

About 1-(azetidin-1-yl)-2-[(2R)-4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-2-methylmorpholin-2-yl]ethanone

1-(azetidin-1-yl)-2-[(2R)-4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-2-methylmorpholin-2-yl]ethanone (PubChem CID 146327245) has the molecular formula C31H36F2N8O2 and a molecular weight of 590.68 g/mol. Its IUPAC name is 1-(azetidin-1-yl)-2-[(2R)-4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-2-methylmorpholin-2-yl]ethanone.

Molecular Properties

Compound Name1-(azetidin-1-yl)-2-[(2R)-4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-2-methylmorpholin-2-yl]ethanone
PubChem CID146327245
Molecular FormulaC31H36F2N8O2
Molecular Weight590.68 g/mol
Exact Mass590.29
IUPAC Name1-(azetidin-1-yl)-2-[(2R)-4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-2-methylmorpholin-2-yl]ethanone
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCO[C@](C)(CC(=O)N6CCC6)C5)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C31H36F2N8O2/c1-19(2)41-20(3)36-29-23(32)12-22(13-25(29)41)28-24(33)16-35-30(38-28)37-26-7-6-21(15-34-26)17-39-10-11-43-31(4,18-39)14-27(42)40-8-5-9-40/h6-7,12-13,15-16,19H,5,8-11,14,17-18H2,1-4H3,(H,34,35,37,38)/t31-/m1/s1
InChIKeyGTKDWMFZKJOJLG-WJOKGBTCSA-N
XLogP5.01
TPSA101.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.68
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 1-(azetidin-1-yl)-2-[(2R)-4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-2-methylmorpholin-2-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(azetidin-1-yl)-2-[(2R)-4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-2-methylmorpholin-2-yl]ethanone?
The IUPAC name of 1-(azetidin-1-yl)-2-[(2R)-4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-2-methylmorpholin-2-yl]ethanone (CID 146327245) is 1-(azetidin-1-yl)-2-[(2R)-4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-2-methylmorpholin-2-yl]ethanone.
What is the SMILES notation for 1-(azetidin-1-yl)-2-[(2R)-4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-2-methylmorpholin-2-yl]ethanone?
The canonical SMILES for 1-(azetidin-1-yl)-2-[(2R)-4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-2-methylmorpholin-2-yl]ethanone is Cc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCO[C@](C)(CC(=O)N6CCC6)C5)cn4)ncc3F)cc2n1C(C)C.
What is the InChIKey of 1-(azetidin-1-yl)-2-[(2R)-4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-2-methylmorpholin-2-yl]ethanone?
The InChIKey is GTKDWMFZKJOJLG-WJOKGBTCSA-N. The full InChI is InChI=1S/C31H36F2N8O2/c1-19(2)41-20(3)36-29-23(32)12-22(13-25(29)41)28-24(33)16-35-30(38-28)37-26-7-6-21(15-34-26)17-39-10-11-43-31(4,18-39)14-27(42)40-8-5-9-40/h6-7,12-13,15-16,19H,5,8-11,14,17-18H2,1-4H3,(H,34,35,37,38)/t31-/m1/s1.
What are the key properties of 1-(azetidin-1-yl)-2-[(2R)-4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-2-methylmorpholin-2-yl]ethanone?
1-(azetidin-1-yl)-2-[(2R)-4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-2-methylmorpholin-2-yl]ethanone has a molecular weight of 590.68 g/mol, XLogP of 5.01, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azetidin-1-yl)-2-[(2R)-4-[[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]methyl]-2-methylmorpholin-2-yl]ethanone is sourced from PubChem (CID 146327245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).