5-fluoro-N-[5-[[(2R)-2-[2-(3-fluoroazetidin-1-yl)ethyl]-2-methylmorpholin-4-yl]methyl]-2-pyridinyl]-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine

C31H37F3N8O — CID 146327263

IUPAC5-fluoro-N-[5-[[(2R)-2-[2-(3-fluoroazetidin-1-yl)ethyl]-2-methylmorpholin-4-yl]methyl]-2-pyridinyl]-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCO[C@](C)(CCN6CC(F)C6)C5)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C31H37F3N8O/c1-19(2)42-20(3)37-29-24(33)11-22(12-26(29)42)28-25(34)14-36-30(39-28)38-27-6-5-21(13-35-27)15-41-9-10-43-31(4,18-41)7-8-40-16-23(32)17-40/h5-6,11-14,19,23H,7-10,15-18H2,1-4H3,(H,35,36,38,39)/t31-/m1/s1
InChIKeyZHSSNULRRYBPDH-WJOKGBTCSA-N
MW594.69 g/mol
LogP5.43
Rot. Bonds9

About 5-fluoro-N-[5-[[(2R)-2-[2-(3-fluoroazetidin-1-yl)ethyl]-2-methylmorpholin-4-yl]methyl]-2-pyridinyl]-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine

5-fluoro-N-[5-[[(2R)-2-[2-(3-fluoroazetidin-1-yl)ethyl]-2-methylmorpholin-4-yl]methyl]-2-pyridinyl]-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine (PubChem CID 146327263) has the molecular formula C31H37F3N8O and a molecular weight of 594.69 g/mol. Its IUPAC name is 5-fluoro-N-[5-[[(2R)-2-[2-(3-fluoroazetidin-1-yl)ethyl]-2-methylmorpholin-4-yl]methyl]-2-pyridinyl]-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine.

Molecular Properties

Compound Name5-fluoro-N-[5-[[(2R)-2-[2-(3-fluoroazetidin-1-yl)ethyl]-2-methylmorpholin-4-yl]methyl]-2-pyridinyl]-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
PubChem CID146327263
Molecular FormulaC31H37F3N8O
Molecular Weight594.69 g/mol
Exact Mass594.30
IUPAC Name5-fluoro-N-[5-[[(2R)-2-[2-(3-fluoroazetidin-1-yl)ethyl]-2-methylmorpholin-4-yl]methyl]-2-pyridinyl]-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCO[C@](C)(CCN6CC(F)C6)C5)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C31H37F3N8O/c1-19(2)42-20(3)37-29-24(33)11-22(12-26(29)42)28-25(34)14-36-30(39-28)38-27-6-5-21(13-35-27)15-41-9-10-43-31(4,18-41)7-8-40-16-23(32)17-40/h5-6,11-14,19,23H,7-10,15-18H2,1-4H3,(H,35,36,38,39)/t31-/m1/s1
InChIKeyZHSSNULRRYBPDH-WJOKGBTCSA-N
XLogP5.43
TPSA84.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.69
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-fluoro-N-[5-[[(2R)-2-[2-(3-fluoroazetidin-1-yl)ethyl]-2-methylmorpholin-4-yl]methyl]-2-pyridinyl]-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[5-[[(2R)-2-[2-(3-fluoroazetidin-1-yl)ethyl]-2-methylmorpholin-4-yl]methyl]-2-pyridinyl]-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine?
The IUPAC name of 5-fluoro-N-[5-[[(2R)-2-[2-(3-fluoroazetidin-1-yl)ethyl]-2-methylmorpholin-4-yl]methyl]-2-pyridinyl]-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine (CID 146327263) is 5-fluoro-N-[5-[[(2R)-2-[2-(3-fluoroazetidin-1-yl)ethyl]-2-methylmorpholin-4-yl]methyl]-2-pyridinyl]-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine.
What is the SMILES notation for 5-fluoro-N-[5-[[(2R)-2-[2-(3-fluoroazetidin-1-yl)ethyl]-2-methylmorpholin-4-yl]methyl]-2-pyridinyl]-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine?
The canonical SMILES for 5-fluoro-N-[5-[[(2R)-2-[2-(3-fluoroazetidin-1-yl)ethyl]-2-methylmorpholin-4-yl]methyl]-2-pyridinyl]-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine is Cc1nc2c(F)cc(-c3nc(Nc4ccc(CN5CCO[C@](C)(CCN6CC(F)C6)C5)cn4)ncc3F)cc2n1C(C)C.
What is the InChIKey of 5-fluoro-N-[5-[[(2R)-2-[2-(3-fluoroazetidin-1-yl)ethyl]-2-methylmorpholin-4-yl]methyl]-2-pyridinyl]-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine?
The InChIKey is ZHSSNULRRYBPDH-WJOKGBTCSA-N. The full InChI is InChI=1S/C31H37F3N8O/c1-19(2)42-20(3)37-29-24(33)11-22(12-26(29)42)28-25(34)14-36-30(39-28)38-27-6-5-21(13-35-27)15-41-9-10-43-31(4,18-41)7-8-40-16-23(32)17-40/h5-6,11-14,19,23H,7-10,15-18H2,1-4H3,(H,35,36,38,39)/t31-/m1/s1.
What are the key properties of 5-fluoro-N-[5-[[(2R)-2-[2-(3-fluoroazetidin-1-yl)ethyl]-2-methylmorpholin-4-yl]methyl]-2-pyridinyl]-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine?
5-fluoro-N-[5-[[(2R)-2-[2-(3-fluoroazetidin-1-yl)ethyl]-2-methylmorpholin-4-yl]methyl]-2-pyridinyl]-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine has a molecular weight of 594.69 g/mol, XLogP of 5.43, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-N-[5-[[(2R)-2-[2-(3-fluoroazetidin-1-yl)ethyl]-2-methylmorpholin-4-yl]methyl]-2-pyridinyl]-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-amine is sourced from PubChem (CID 146327263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).