7-[(2,4-dimethoxyphenyl)methyl]-4-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one

C34H37F4N7O3 — CID 67264974

IUPAC7-[(2,4-dimethoxyphenyl)methyl]-4-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCOc1ccc(CN2C(=O)Cc3c(N4CCC(c5nc(-c6ccc(F)c(C(F)(F)F)c6)cn5CCN(C)C)CC4)ncnc32)c(OC)c1
InChIInChI=1S/C34H37F4N7O3/c1-42(2)13-14-44-19-28(22-6-8-27(35)26(15-22)34(36,37)38)41-31(44)21-9-11-43(12-10-21)32-25-17-30(46)45(33(25)40-20-39-32)18-23-5-7-24(47-3)16-29(23)48-4/h5-8,15-16,19-21H,9-14,17-18H2,1-4H3
InChIKeyLJRCLNWXOAJUEN-UHFFFAOYSA-N
MW667.71 g/mol
LogP5.55
Rot. Bonds10

About 7-[(2,4-dimethoxyphenyl)methyl]-4-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one

7-[(2,4-dimethoxyphenyl)methyl]-4-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 67264974) has the molecular formula C34H37F4N7O3 and a molecular weight of 667.71 g/mol. Its IUPAC name is 7-[(2,4-dimethoxyphenyl)methyl]-4-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name7-[(2,4-dimethoxyphenyl)methyl]-4-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
PubChem CID67264974
Molecular FormulaC34H37F4N7O3
Molecular Weight667.71 g/mol
Exact Mass667.29
IUPAC Name7-[(2,4-dimethoxyphenyl)methyl]-4-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
SMILESCOc1ccc(CN2C(=O)Cc3c(N4CCC(c5nc(-c6ccc(F)c(C(F)(F)F)c6)cn5CCN(C)C)CC4)ncnc32)c(OC)c1
InChIInChI=1S/C34H37F4N7O3/c1-42(2)13-14-44-19-28(22-6-8-27(35)26(15-22)34(36,37)38)41-31(44)21-9-11-43(12-10-21)32-25-17-30(46)45(33(25)40-20-39-32)18-23-5-7-24(47-3)16-29(23)48-4/h5-8,15-16,19-21H,9-14,17-18H2,1-4H3
InChIKeyLJRCLNWXOAJUEN-UHFFFAOYSA-N
XLogP5.55
TPSA88.85 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.71
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-[(2,4-dimethoxyphenyl)methyl]-4-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The IUPAC name of 7-[(2,4-dimethoxyphenyl)methyl]-4-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 67264974) is 7-[(2,4-dimethoxyphenyl)methyl]-4-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 7-[(2,4-dimethoxyphenyl)methyl]-4-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The canonical SMILES for 7-[(2,4-dimethoxyphenyl)methyl]-4-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is COc1ccc(CN2C(=O)Cc3c(N4CCC(c5nc(-c6ccc(F)c(C(F)(F)F)c6)cn5CCN(C)C)CC4)ncnc32)c(OC)c1.
What is the InChIKey of 7-[(2,4-dimethoxyphenyl)methyl]-4-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
The InChIKey is LJRCLNWXOAJUEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37F4N7O3/c1-42(2)13-14-44-19-28(22-6-8-27(35)26(15-22)34(36,37)38)41-31(44)21-9-11-43(12-10-21)32-25-17-30(46)45(33(25)40-20-39-32)18-23-5-7-24(47-3)16-29(23)48-4/h5-8,15-16,19-21H,9-14,17-18H2,1-4H3.
What are the key properties of 7-[(2,4-dimethoxyphenyl)methyl]-4-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?
7-[(2,4-dimethoxyphenyl)methyl]-4-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 667.71 g/mol, XLogP of 5.55, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2,4-dimethoxyphenyl)methyl]-4-[4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 67264974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).