(2-aminopurin-7-yl)-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]methanone

C35H33ClFN9O3 — CID 168678431

IUPAC(2-aminopurin-7-yl)-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]methanone
SMILESNc1ncc2c(ncn2C(=O)c2ccc3c(c2)nc(CN2CCC(c4cccc(OCc5ccc(Cl)cc5F)n4)CC2)n3C[C@@H]2CCO2)n1
InChIInChI=1S/C35H33ClFN9O3/c36-24-6-4-23(26(37)15-24)19-49-32-3-1-2-27(42-32)21-8-11-44(12-9-21)18-31-41-28-14-22(5-7-29(28)45(31)17-25-10-13-48-25)34(47)46-20-40-33-30(46)16-39-35(38)43-33/h1-7,14-16,20-21,25H,8-13,17-19H2,(H2,38,39,43)/t25-/m0/s1
InChIKeyJNAFAZBWVHZLMP-VWLOTQADSA-N
MW682.16 g/mol
LogP5.38
Rot. Bonds9

About (2-aminopurin-7-yl)-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]methanone

(2-aminopurin-7-yl)-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]methanone (PubChem CID 168678431) has the molecular formula C35H33ClFN9O3 and a molecular weight of 682.16 g/mol. Its IUPAC name is (2-aminopurin-7-yl)-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]methanone.

Molecular Properties

Compound Name(2-aminopurin-7-yl)-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]methanone
PubChem CID168678431
Molecular FormulaC35H33ClFN9O3
Molecular Weight682.16 g/mol
Exact Mass681.24
IUPAC Name(2-aminopurin-7-yl)-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]methanone
SMILESNc1ncc2c(ncn2C(=O)c2ccc3c(c2)nc(CN2CCC(c4cccc(OCc5ccc(Cl)cc5F)n4)CC2)n3C[C@@H]2CCO2)n1
InChIInChI=1S/C35H33ClFN9O3/c36-24-6-4-23(26(37)15-24)19-49-32-3-1-2-27(42-32)21-8-11-44(12-9-21)18-31-41-28-14-22(5-7-29(28)45(31)17-25-10-13-48-25)34(47)46-20-40-33-30(46)16-39-35(38)43-33/h1-7,14-16,20-21,25H,8-13,17-19H2,(H2,38,39,43)/t25-/m0/s1
InChIKeyJNAFAZBWVHZLMP-VWLOTQADSA-N
XLogP5.38
TPSA139.10 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500682.16
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of (2-aminopurin-7-yl)-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]methanone?
The IUPAC name of (2-aminopurin-7-yl)-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]methanone (CID 168678431) is (2-aminopurin-7-yl)-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]methanone.
What is the SMILES notation for (2-aminopurin-7-yl)-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]methanone?
The canonical SMILES for (2-aminopurin-7-yl)-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]methanone is Nc1ncc2c(ncn2C(=O)c2ccc3c(c2)nc(CN2CCC(c4cccc(OCc5ccc(Cl)cc5F)n4)CC2)n3C[C@@H]2CCO2)n1.
What is the InChIKey of (2-aminopurin-7-yl)-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]methanone?
The InChIKey is JNAFAZBWVHZLMP-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)21-8-11-44(12-9-21)18-31-41-28-14-22(5-7-29(28)45(31)17-25-10-13-48-25)34(47)46-20-40-33-30(46)16-39-35(38)43-33/h1-7,14-16,20-21,25H,8-13,17-19H2,(H2,38,39,43)/t25-/m0/s1.
What are the key properties of (2-aminopurin-7-yl)-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]methanone?
(2-aminopurin-7-yl)-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]methanone has a molecular weight of 682.16 g/mol, XLogP of 5.38, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2-aminopurin-7-yl)-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]methanone is sourced from PubChem (CID 168678431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).