1-[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]ethyl]-3-methylazetidin-3-ol

C32H40F2N8O2 — CID 146327253

IUPAC1-[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]ethyl]-3-methylazetidin-3-ol
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCO[C@](C)(CCN6CC(C)(O)C6)C5)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C32H40F2N8O2/c1-20(2)42-21(3)37-29-24(33)12-23(13-26(29)42)28-25(34)15-36-30(39-28)38-27-7-6-22(14-35-27)16-40-10-11-44-32(5,19-40)8-9-41-17-31(4,43)18-41/h6-7,12-15,20,43H,8-11,16-19H2,1-5H3,(H,35,36,38,39)/t32-/m1/s1
InChIKeySZANRXHIOSSAMQ-JGCGQSQUSA-N
MW606.72 g/mol
LogP4.85
Rot. Bonds9

About 1-[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]ethyl]-3-methylazetidin-3-ol

1-[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]ethyl]-3-methylazetidin-3-ol (PubChem CID 146327253) has the molecular formula C32H40F2N8O2 and a molecular weight of 606.72 g/mol. Its IUPAC name is 1-[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]ethyl]-3-methylazetidin-3-ol.

Molecular Properties

Compound Name1-[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]ethyl]-3-methylazetidin-3-ol
PubChem CID146327253
Molecular FormulaC32H40F2N8O2
Molecular Weight606.72 g/mol
Exact Mass606.32
IUPAC Name1-[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]ethyl]-3-methylazetidin-3-ol
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCO[C@](C)(CCN6CC(C)(O)C6)C5)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C32H40F2N8O2/c1-20(2)42-21(3)37-29-24(33)12-23(13-26(29)42)28-25(34)15-36-30(39-28)38-27-7-6-22(14-35-27)16-40-10-11-44-32(5,19-40)8-9-41-17-31(4,43)18-41/h6-7,12-15,20,43H,8-11,16-19H2,1-5H3,(H,35,36,38,39)/t32-/m1/s1
InChIKeySZANRXHIOSSAMQ-JGCGQSQUSA-N
XLogP4.85
TPSA104.46 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500606.72
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[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]ethyl]-3-methylazetidin-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[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]ethyl]-3-methylazetidin-3-ol?
The IUPAC name of 1-[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]ethyl]-3-methylazetidin-3-ol (CID 146327253) is 1-[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]ethyl]-3-methylazetidin-3-ol.
What is the SMILES notation for 1-[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]ethyl]-3-methylazetidin-3-ol?
The canonical SMILES for 1-[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]ethyl]-3-methylazetidin-3-ol is Cc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCO[C@](C)(CCN6CC(C)(O)C6)C5)cn4)ncc3F)cc2n1C(C)C.
What is the InChIKey of 1-[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]ethyl]-3-methylazetidin-3-ol?
The InChIKey is SZANRXHIOSSAMQ-JGCGQSQUSA-N. The full InChI is InChI=1S/C32H40F2N8O2/c1-20(2)42-21(3)37-29-24(33)12-23(13-26(29)42)28-25(34)15-36-30(39-28)38-27-7-6-22(14-35-27)16-40-10-11-44-32(5,19-40)8-9-41-17-31(4,43)18-41/h6-7,12-15,20,43H,8-11,16-19H2,1-5H3,(H,35,36,38,39)/t32-/m1/s1.
What are the key properties of 1-[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]ethyl]-3-methylazetidin-3-ol?
1-[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]ethyl]-3-methylazetidin-3-ol has a molecular weight of 606.72 g/mol, XLogP of 4.85, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[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]ethyl]-3-methylazetidin-3-ol is sourced from PubChem (CID 146327253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).