4-[4-[4-[3-(difluoromethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-6-(6-methoxy-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine

C29H29F2N7O2 — CID 118413883

IUPAC4-[4-[4-[3-(difluoromethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-6-(6-methoxy-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine
SMILESCOc1ccc(-c2cc3c(N4CCC(C)(c5nc(-c6cccc(OC(F)F)c6)c(C)[nH]5)CC4)ncnc3[nH]2)cn1
InChIInChI=1S/C29H29F2N7O2/c1-17-24(18-5-4-6-20(13-18)40-28(30)31)37-27(35-17)29(2)9-11-38(12-10-29)26-21-14-22(36-25(21)33-16-34-26)19-7-8-23(39-3)32-15-19/h4-8,13-16,28H,9-12H2,1-3H3,(H,35,37)(H,33,34,36)
InChIKeyCGGWVNGRRLOBQU-UHFFFAOYSA-N
MW545.59 g/mol
LogP5.89
Rot. Bonds7

About 4-[4-[4-[3-(difluoromethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-6-(6-methoxy-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine

4-[4-[4-[3-(difluoromethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-6-(6-methoxy-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 118413883) has the molecular formula C29H29F2N7O2 and a molecular weight of 545.59 g/mol. Its IUPAC name is 4-[4-[4-[3-(difluoromethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-6-(6-methoxy-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[4-[4-[3-(difluoromethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-6-(6-methoxy-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID118413883
Molecular FormulaC29H29F2N7O2
Molecular Weight545.59 g/mol
Exact Mass545.24
IUPAC Name4-[4-[4-[3-(difluoromethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-6-(6-methoxy-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine
SMILESCOc1ccc(-c2cc3c(N4CCC(C)(c5nc(-c6cccc(OC(F)F)c6)c(C)[nH]5)CC4)ncnc3[nH]2)cn1
InChIInChI=1S/C29H29F2N7O2/c1-17-24(18-5-4-6-20(13-18)40-28(30)31)37-27(35-17)29(2)9-11-38(12-10-29)26-21-14-22(36-25(21)33-16-34-26)19-7-8-23(39-3)32-15-19/h4-8,13-16,28H,9-12H2,1-3H3,(H,35,37)(H,33,34,36)
InChIKeyCGGWVNGRRLOBQU-UHFFFAOYSA-N
XLogP5.89
TPSA104.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.59
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[3-(difluoromethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-6-(6-methoxy-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4-[4-[4-[3-(difluoromethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-6-(6-methoxy-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine (CID 118413883) is 4-[4-[4-[3-(difluoromethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-6-(6-methoxy-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-[4-[4-[3-(difluoromethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-6-(6-methoxy-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4-[4-[4-[3-(difluoromethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-6-(6-methoxy-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine is COc1ccc(-c2cc3c(N4CCC(C)(c5nc(-c6cccc(OC(F)F)c6)c(C)[nH]5)CC4)ncnc3[nH]2)cn1.
What is the InChIKey of 4-[4-[4-[3-(difluoromethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-6-(6-methoxy-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is CGGWVNGRRLOBQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F2N7O2/c1-17-24(18-5-4-6-20(13-18)40-28(30)31)37-27(35-17)29(2)9-11-38(12-10-29)26-21-14-22(36-25(21)33-16-34-26)19-7-8-23(39-3)32-15-19/h4-8,13-16,28H,9-12H2,1-3H3,(H,35,37)(H,33,34,36).
What are the key properties of 4-[4-[4-[3-(difluoromethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-6-(6-methoxy-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine?
4-[4-[4-[3-(difluoromethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-6-(6-methoxy-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 545.59 g/mol, XLogP of 5.89, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[3-(difluoromethoxy)phenyl]-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-6-(6-methoxy-3-pyridinyl)-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 118413883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).