N-[5-[[(2R)-2-[2-[2,2-difluoroethyl(methyl)amino]ethyl]-2-methylmorpholin-4-yl]methyl]-2-pyridinyl]-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-5-methylpyrimidin-2-amine

C32H41F3N8O — CID 146327360

IUPACN-[5-[[(2R)-2-[2-[2,2-difluoroethyl(methyl)amino]ethyl]-2-methylmorpholin-4-yl]methyl]-2-pyridinyl]-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-5-methylpyrimidin-2-amine
SMILESCc1cnc(Nc2ccc(CN3CCO[C@](C)(CCN(C)CC(F)F)C3)cn2)nc1-c1cc(F)c2nc(C)n(C(C)C)c2c1
InChIInChI=1S/C32H41F3N8O/c1-20(2)43-22(4)38-30-25(33)13-24(14-26(30)43)29-21(3)15-37-31(40-29)39-28-8-7-23(16-36-28)17-42-11-12-44-32(5,19-42)9-10-41(6)18-27(34)35/h7-8,13-16,20,27H,9-12,17-19H2,1-6H3,(H,36,37,39,40)/t32-/m1/s1
InChIKeyCNJLIGUINIHJTR-JGCGQSQUSA-N
MW610.73 g/mol
LogP6.15
Rot. Bonds11

About N-[5-[[(2R)-2-[2-[2,2-difluoroethyl(methyl)amino]ethyl]-2-methylmorpholin-4-yl]methyl]-2-pyridinyl]-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-5-methylpyrimidin-2-amine

N-[5-[[(2R)-2-[2-[2,2-difluoroethyl(methyl)amino]ethyl]-2-methylmorpholin-4-yl]methyl]-2-pyridinyl]-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-5-methylpyrimidin-2-amine (PubChem CID 146327360) has the molecular formula C32H41F3N8O and a molecular weight of 610.73 g/mol. Its IUPAC name is N-[5-[[(2R)-2-[2-[2,2-difluoroethyl(methyl)amino]ethyl]-2-methylmorpholin-4-yl]methyl]-2-pyridinyl]-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-5-methylpyrimidin-2-amine.

Molecular Properties

Compound NameN-[5-[[(2R)-2-[2-[2,2-difluoroethyl(methyl)amino]ethyl]-2-methylmorpholin-4-yl]methyl]-2-pyridinyl]-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-5-methylpyrimidin-2-amine
PubChem CID146327360
Molecular FormulaC32H41F3N8O
Molecular Weight610.73 g/mol
Exact Mass610.34
IUPAC NameN-[5-[[(2R)-2-[2-[2,2-difluoroethyl(methyl)amino]ethyl]-2-methylmorpholin-4-yl]methyl]-2-pyridinyl]-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-5-methylpyrimidin-2-amine
SMILESCc1cnc(Nc2ccc(CN3CCO[C@](C)(CCN(C)CC(F)F)C3)cn2)nc1-c1cc(F)c2nc(C)n(C(C)C)c2c1
InChIInChI=1S/C32H41F3N8O/c1-20(2)43-22(4)38-30-25(33)13-24(14-26(30)43)29-21(3)15-37-31(40-29)39-28-8-7-23(16-36-28)17-42-11-12-44-32(5,19-42)9-10-41(6)18-27(34)35/h7-8,13-16,20,27H,9-12,17-19H2,1-6H3,(H,36,37,39,40)/t32-/m1/s1
InChIKeyCNJLIGUINIHJTR-JGCGQSQUSA-N
XLogP6.15
TPSA84.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.73
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[5-[[(2R)-2-[2-[2,2-difluoroethyl(methyl)amino]ethyl]-2-methylmorpholin-4-yl]methyl]-2-pyridinyl]-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-5-methylpyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[[(2R)-2-[2-[2,2-difluoroethyl(methyl)amino]ethyl]-2-methylmorpholin-4-yl]methyl]-2-pyridinyl]-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-5-methylpyrimidin-2-amine?
The IUPAC name of N-[5-[[(2R)-2-[2-[2,2-difluoroethyl(methyl)amino]ethyl]-2-methylmorpholin-4-yl]methyl]-2-pyridinyl]-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-5-methylpyrimidin-2-amine (CID 146327360) is N-[5-[[(2R)-2-[2-[2,2-difluoroethyl(methyl)amino]ethyl]-2-methylmorpholin-4-yl]methyl]-2-pyridinyl]-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-5-methylpyrimidin-2-amine.
What is the SMILES notation for N-[5-[[(2R)-2-[2-[2,2-difluoroethyl(methyl)amino]ethyl]-2-methylmorpholin-4-yl]methyl]-2-pyridinyl]-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-5-methylpyrimidin-2-amine?
The canonical SMILES for N-[5-[[(2R)-2-[2-[2,2-difluoroethyl(methyl)amino]ethyl]-2-methylmorpholin-4-yl]methyl]-2-pyridinyl]-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-5-methylpyrimidin-2-amine is Cc1cnc(Nc2ccc(CN3CCO[C@](C)(CCN(C)CC(F)F)C3)cn2)nc1-c1cc(F)c2nc(C)n(C(C)C)c2c1.
What is the InChIKey of N-[5-[[(2R)-2-[2-[2,2-difluoroethyl(methyl)amino]ethyl]-2-methylmorpholin-4-yl]methyl]-2-pyridinyl]-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-5-methylpyrimidin-2-amine?
The InChIKey is CNJLIGUINIHJTR-JGCGQSQUSA-N. The full InChI is InChI=1S/C32H41F3N8O/c1-20(2)43-22(4)38-30-25(33)13-24(14-26(30)43)29-21(3)15-37-31(40-29)39-28-8-7-23(16-36-28)17-42-11-12-44-32(5,19-42)9-10-41(6)18-27(34)35/h7-8,13-16,20,27H,9-12,17-19H2,1-6H3,(H,36,37,39,40)/t32-/m1/s1.
What are the key properties of N-[5-[[(2R)-2-[2-[2,2-difluoroethyl(methyl)amino]ethyl]-2-methylmorpholin-4-yl]methyl]-2-pyridinyl]-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-5-methylpyrimidin-2-amine?
N-[5-[[(2R)-2-[2-[2,2-difluoroethyl(methyl)amino]ethyl]-2-methylmorpholin-4-yl]methyl]-2-pyridinyl]-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-5-methylpyrimidin-2-amine has a molecular weight of 610.73 g/mol, XLogP of 6.15, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[[(2R)-2-[2-[2,2-difluoroethyl(methyl)amino]ethyl]-2-methylmorpholin-4-yl]methyl]-2-pyridinyl]-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-5-methylpyrimidin-2-amine is sourced from PubChem (CID 146327360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).