5-[4-[4-[4-(3-fluoro-4-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyridine-2-carbonitrile

C29H27FN8O — CID 118413821

IUPAC5-[4-[4-[4-(3-fluoro-4-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyridine-2-carbonitrile
SMILESCOc1ccc(-c2nc(C3(C)CCN(c4ncnc5[nH]c(-c6ccc(C#N)nc6)cc45)CC3)[nH]c2C)cc1F
InChIInChI=1S/C29H27FN8O/c1-17-25(18-5-7-24(39-3)22(30)12-18)37-28(35-17)29(2)8-10-38(11-9-29)27-21-13-23(36-26(21)33-16-34-27)19-4-6-20(14-31)32-15-19/h4-7,12-13,15-16H,8-11H2,1-3H3,(H,35,37)(H,33,34,36)
InChIKeyRCMYHEIMHQSWCW-UHFFFAOYSA-N
MW522.59 g/mol
LogP5.30
Rot. Bonds5

About 5-[4-[4-[4-(3-fluoro-4-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyridine-2-carbonitrile

5-[4-[4-[4-(3-fluoro-4-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyridine-2-carbonitrile (PubChem CID 118413821) has the molecular formula C29H27FN8O and a molecular weight of 522.59 g/mol. Its IUPAC name is 5-[4-[4-[4-(3-fluoro-4-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[4-[4-[4-(3-fluoro-4-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyridine-2-carbonitrile
PubChem CID118413821
Molecular FormulaC29H27FN8O
Molecular Weight522.59 g/mol
Exact Mass522.23
IUPAC Name5-[4-[4-[4-(3-fluoro-4-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyridine-2-carbonitrile
SMILESCOc1ccc(-c2nc(C3(C)CCN(c4ncnc5[nH]c(-c6ccc(C#N)nc6)cc45)CC3)[nH]c2C)cc1F
InChIInChI=1S/C29H27FN8O/c1-17-25(18-5-7-24(39-3)22(30)12-18)37-28(35-17)29(2)8-10-38(11-9-29)27-21-13-23(36-26(21)33-16-34-27)19-4-6-20(14-31)32-15-19/h4-7,12-13,15-16H,8-11H2,1-3H3,(H,35,37)(H,33,34,36)
InChIKeyRCMYHEIMHQSWCW-UHFFFAOYSA-N
XLogP5.30
TPSA119.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500522.59
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[4-(3-fluoro-4-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyridine-2-carbonitrile?
The IUPAC name of 5-[4-[4-[4-(3-fluoro-4-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyridine-2-carbonitrile (CID 118413821) is 5-[4-[4-[4-(3-fluoro-4-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 5-[4-[4-[4-(3-fluoro-4-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyridine-2-carbonitrile?
The canonical SMILES for 5-[4-[4-[4-(3-fluoro-4-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyridine-2-carbonitrile is COc1ccc(-c2nc(C3(C)CCN(c4ncnc5[nH]c(-c6ccc(C#N)nc6)cc45)CC3)[nH]c2C)cc1F.
What is the InChIKey of 5-[4-[4-[4-(3-fluoro-4-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyridine-2-carbonitrile?
The InChIKey is RCMYHEIMHQSWCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN8O/c1-17-25(18-5-7-24(39-3)22(30)12-18)37-28(35-17)29(2)8-10-38(11-9-29)27-21-13-23(36-26(21)33-16-34-27)19-4-6-20(14-31)32-15-19/h4-7,12-13,15-16H,8-11H2,1-3H3,(H,35,37)(H,33,34,36).
What are the key properties of 5-[4-[4-[4-(3-fluoro-4-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyridine-2-carbonitrile?
5-[4-[4-[4-(3-fluoro-4-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyridine-2-carbonitrile has a molecular weight of 522.59 g/mol, XLogP of 5.30, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-[4-(3-fluoro-4-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 118413821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).