2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]-N-(7H-purin-2-yl)benzimidazole-5-carboxamide

C35H33ClFN9O3 — CID 168678442

IUPAC2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]-N-(7H-purin-2-yl)benzimidazole-5-carboxamide
SMILESO=C(Nc1ncc2[nH]cnc2n1)c1ccc2c(c1)nc(CN1CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC1)n2C[C@@H]1CCO1
InChIInChI=1S/C35H33ClFN9O3/c36-24-6-4-23(26(37)15-24)19-49-32-3-1-2-27(42-32)21-8-11-45(12-9-21)18-31-41-28-14-22(5-7-30(28)46(31)17-25-10-13-48-25)34(47)44-35-38-16-29-33(43-35)40-20-39-29/h1-7,14-16,20-21,25H,8-13,17-19H2,(H2,38,39,40,43,44,47)/t25-/m0/s1
InChIKeyZTYSOQICHCYIGH-VWLOTQADSA-N
MW682.16 g/mol
LogP5.89
Rot. Bonds10

About 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]-N-(7H-purin-2-yl)benzimidazole-5-carboxamide

2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]-N-(7H-purin-2-yl)benzimidazole-5-carboxamide (PubChem CID 168678442) has the molecular formula C35H33ClFN9O3 and a molecular weight of 682.16 g/mol. Its IUPAC name is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]-N-(7H-purin-2-yl)benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]-N-(7H-purin-2-yl)benzimidazole-5-carboxamide
PubChem CID168678442
Molecular FormulaC35H33ClFN9O3
Molecular Weight682.16 g/mol
Exact Mass681.24
IUPAC Name2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]-N-(7H-purin-2-yl)benzimidazole-5-carboxamide
SMILESO=C(Nc1ncc2[nH]cnc2n1)c1ccc2c(c1)nc(CN1CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC1)n2C[C@@H]1CCO1
InChIInChI=1S/C35H33ClFN9O3/c36-24-6-4-23(26(37)15-24)19-49-32-3-1-2-27(42-32)21-8-11-45(12-9-21)18-31-41-28-14-22(5-7-30(28)46(31)17-25-10-13-48-25)34(47)44-35-38-16-29-33(43-35)40-20-39-29/h1-7,14-16,20-21,25H,8-13,17-19H2,(H2,38,39,40,43,44,47)/t25-/m0/s1
InChIKeyZTYSOQICHCYIGH-VWLOTQADSA-N
XLogP5.89
TPSA135.97 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.16
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]-N-(7H-purin-2-yl)benzimidazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]-N-(7H-purin-2-yl)benzimidazole-5-carboxamide?
The IUPAC name of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]-N-(7H-purin-2-yl)benzimidazole-5-carboxamide (CID 168678442) is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]-N-(7H-purin-2-yl)benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]-N-(7H-purin-2-yl)benzimidazole-5-carboxamide?
The canonical SMILES for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]-N-(7H-purin-2-yl)benzimidazole-5-carboxamide is O=C(Nc1ncc2[nH]cnc2n1)c1ccc2c(c1)nc(CN1CCC(c3cccc(OCc4ccc(Cl)cc4F)n3)CC1)n2C[C@@H]1CCO1.
What is the InChIKey of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]-N-(7H-purin-2-yl)benzimidazole-5-carboxamide?
The InChIKey is ZTYSOQICHCYIGH-VWLOTQADSA-N. The full InChI is InChI=1S/C35H33ClFN9O3/c36-24-6-4-23(26(37)15-24)19-49-32-3-1-2-27(42-32)21-8-11-45(12-9-21)18-31-41-28-14-22(5-7-30(28)46(31)17-25-10-13-48-25)34(47)44-35-38-16-29-33(43-35)40-20-39-29/h1-7,14-16,20-21,25H,8-13,17-19H2,(H2,38,39,40,43,44,47)/t25-/m0/s1.
What are the key properties of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]-N-(7H-purin-2-yl)benzimidazole-5-carboxamide?
2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]-N-(7H-purin-2-yl)benzimidazole-5-carboxamide has a molecular weight of 682.16 g/mol, XLogP of 5.89, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]-N-(7H-purin-2-yl)benzimidazole-5-carboxamide is sourced from PubChem (CID 168678442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).