4-[8-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]methyl]pyrimidin-5-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]morpholine

C33H39F2N7O — CID 153144714

IUPAC4-[8-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]methyl]pyrimidin-5-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]morpholine
SMILESCc1nc2c(F)cc(-c3cc(Cc4ncc(CN5C6CCC5CC(N5CCOCC5)C6)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C33H39F2N7O/c1-20(2)42-21(3)39-33-29(34)10-23(11-31(33)42)28-12-24(36-18-30(28)35)13-32-37-16-22(17-38-32)19-41-25-4-5-26(41)15-27(14-25)40-6-8-43-9-7-40/h10-12,16-18,20,25-27H,4-9,13-15,19H2,1-3H3
InChIKeyVZHQBQXUEDSADC-UHFFFAOYSA-N
MW587.72 g/mol
LogP5.47
Rot. Bonds7

About 4-[8-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]methyl]pyrimidin-5-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]morpholine

4-[8-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]methyl]pyrimidin-5-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]morpholine (PubChem CID 153144714) has the molecular formula C33H39F2N7O and a molecular weight of 587.72 g/mol. Its IUPAC name is 4-[8-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]methyl]pyrimidin-5-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]morpholine.

Molecular Properties

Compound Name4-[8-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]methyl]pyrimidin-5-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]morpholine
PubChem CID153144714
Molecular FormulaC33H39F2N7O
Molecular Weight587.72 g/mol
Exact Mass587.32
IUPAC Name4-[8-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]methyl]pyrimidin-5-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]morpholine
SMILESCc1nc2c(F)cc(-c3cc(Cc4ncc(CN5C6CCC5CC(N5CCOCC5)C6)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C33H39F2N7O/c1-20(2)42-21(3)39-33-29(34)10-23(11-31(33)42)28-12-24(36-18-30(28)35)13-32-37-16-22(17-38-32)19-41-25-4-5-26(41)15-27(14-25)40-6-8-43-9-7-40/h10-12,16-18,20,25-27H,4-9,13-15,19H2,1-3H3
InChIKeyVZHQBQXUEDSADC-UHFFFAOYSA-N
XLogP5.47
TPSA72.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.72
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-[8-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]methyl]pyrimidin-5-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]morpholine with MolForge

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Launch Full Analysis

Related Compounds

Abemaciclib
CID 46220502
N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(5-fluoro-1,1-dimethyl-2,3-dihydropyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine
CID 122657565
5-fluoro-4-(5-fluoro-1-methyl-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)-N-[5-[(4-propan-2-ylpiperazin-1-yl)methyl]-2-pyridinyl]pyrimidin-2-amine
CID 129102589
4-[[4-(2-Methyl-5-pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)phenyl]methyl]morpholine
CID 146315950
2-methyl-1-(8-(2-(4-phenyl-1-(pyrimidin-2-yl)piperidin-4-yl)ethyl)-8-azabicyclo[3.2.1]octan-3-yl)-1H-benzo[d]imidazole
CID 44573097
(E)-N-((4-(2-(3-(2-methyl-1H-benzo[d]imidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl)ethyl)-4-phenylpiperidin-1-yl)(morpholino)methylene)cyanamide
CID 44573336
(3R)-4-[6-(5-fluoro-1H-pyrrolo[2,3-c]pyridin-4-yl)-1-methylimidazo[4,5-c]pyridin-4-yl]-3-methylmorpholine
CID 118720887
2-[[4-[4,4-Bis(4-fluorophenyl)butyl]piperazin-1-yl]methyl]-3-(2-ethoxyethyl)imidazo[4,5-b]pyridine
CID 9828521
4-[6-[4-[2-(3,4-Difluorophenyl)ethyl]piperazin-1-yl]-8-methyl-3,5,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-13-yl]morpholine
CID 11454703
4-[4-(3H-benzimidazol-5-yl)-7-pyridin-4-yl-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]morpholine
CID 24890272
N-[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]-6-(2-methoxyethyl)-7,8-dihydro-5H-1,6-naphthyridin-2-amine
CID 118693641
N-[5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]-5-fluoro-4-(5-fluoro-2,3-dihydro-1H-pyrrolo[1,2-a]benzimidazol-7-yl)pyrimidin-2-amine
CID 122657632

Frequently Asked Questions

What is the IUPAC name of 4-[8-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]methyl]pyrimidin-5-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]morpholine?
The IUPAC name of 4-[8-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]methyl]pyrimidin-5-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]morpholine (CID 153144714) is 4-[8-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]methyl]pyrimidin-5-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]morpholine.
What is the SMILES notation for 4-[8-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]methyl]pyrimidin-5-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]morpholine?
The canonical SMILES for 4-[8-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]methyl]pyrimidin-5-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]morpholine is Cc1nc2c(F)cc(-c3cc(Cc4ncc(CN5C6CCC5CC(N5CCOCC5)C6)cn4)ncc3F)cc2n1C(C)C.
What is the InChIKey of 4-[8-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]methyl]pyrimidin-5-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]morpholine?
The InChIKey is VZHQBQXUEDSADC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39F2N7O/c1-20(2)42-21(3)39-33-29(34)10-23(11-31(33)42)28-12-24(36-18-30(28)35)13-32-37-16-22(17-38-32)19-41-25-4-5-26(41)15-27(14-25)40-6-8-43-9-7-40/h10-12,16-18,20,25-27H,4-9,13-15,19H2,1-3H3.
What are the key properties of 4-[8-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]methyl]pyrimidin-5-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]morpholine?
4-[8-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]methyl]pyrimidin-5-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]morpholine has a molecular weight of 587.72 g/mol, XLogP of 5.47, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)-2-pyridinyl]methyl]pyrimidin-5-yl]methyl]-8-azabicyclo[3.2.1]octan-3-yl]morpholine is sourced from PubChem (CID 153144714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).