2-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridin-6-yl]-4-methyl-1H-pyrimidin-6-one

C33H33ClFN7O3 — CID 167010594

IUPAC2-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridin-6-yl]-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(-c2cc3nc(CN4CCC(c5cccc(OCc6ccc(Cl)cc6F)n5)CC4)n(C[C@@H]4CCO4)c3cn2)n1
InChIInChI=1S/C33H33ClFN7O3/c1-20-13-31(43)40-33(37-20)28-15-27-29(16-36-28)42(17-24-9-12-44-24)30(38-27)18-41-10-7-21(8-11-41)26-3-2-4-32(39-26)45-19-22-5-6-23(34)14-25(22)35/h2-6,13-16,21,24H,7-12,17-19H2,1H3,(H,37,40,43)/t24-/m0/s1
InChIKeyVYBCYEKILZLCIH-DEOSSOPVSA-N
MW630.12 g/mol
LogP5.43
Rot. Bonds9

About 2-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridin-6-yl]-4-methyl-1H-pyrimidin-6-one

2-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridin-6-yl]-4-methyl-1H-pyrimidin-6-one (PubChem CID 167010594) has the molecular formula C33H33ClFN7O3 and a molecular weight of 630.12 g/mol. Its IUPAC name is 2-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridin-6-yl]-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridin-6-yl]-4-methyl-1H-pyrimidin-6-one
PubChem CID167010594
Molecular FormulaC33H33ClFN7O3
Molecular Weight630.12 g/mol
Exact Mass629.23
IUPAC Name2-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridin-6-yl]-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(-c2cc3nc(CN4CCC(c5cccc(OCc6ccc(Cl)cc6F)n5)CC4)n(C[C@@H]4CCO4)c3cn2)n1
InChIInChI=1S/C33H33ClFN7O3/c1-20-13-31(43)40-33(37-20)28-15-27-29(16-36-28)42(17-24-9-12-44-24)30(38-27)18-41-10-7-21(8-11-41)26-3-2-4-32(39-26)45-19-22-5-6-23(34)14-25(22)35/h2-6,13-16,21,24H,7-12,17-19H2,1H3,(H,37,40,43)/t24-/m0/s1
InChIKeyVYBCYEKILZLCIH-DEOSSOPVSA-N
XLogP5.43
TPSA111.05 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.12
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridin-6-yl]-4-methyl-1H-pyrimidin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridin-6-yl]-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridin-6-yl]-4-methyl-1H-pyrimidin-6-one (CID 167010594) is 2-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridin-6-yl]-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridin-6-yl]-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridin-6-yl]-4-methyl-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c(-c2cc3nc(CN4CCC(c5cccc(OCc6ccc(Cl)cc6F)n5)CC4)n(C[C@@H]4CCO4)c3cn2)n1.
What is the InChIKey of 2-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridin-6-yl]-4-methyl-1H-pyrimidin-6-one?
The InChIKey is VYBCYEKILZLCIH-DEOSSOPVSA-N. The full InChI is InChI=1S/C33H33ClFN7O3/c1-20-13-31(43)40-33(37-20)28-15-27-29(16-36-28)42(17-24-9-12-44-24)30(38-27)18-41-10-7-21(8-11-41)26-3-2-4-32(39-26)45-19-22-5-6-23(34)14-25(22)35/h2-6,13-16,21,24H,7-12,17-19H2,1H3,(H,37,40,43)/t24-/m0/s1.
What are the key properties of 2-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridin-6-yl]-4-methyl-1H-pyrimidin-6-one?
2-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridin-6-yl]-4-methyl-1H-pyrimidin-6-one has a molecular weight of 630.12 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 2-[2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridin-6-yl]-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 167010594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).