5-[4-[4-[4-(4-ethoxyphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-methylpyridine-2-carboxamide

C31H34N8O2 — CID 118413965

IUPAC5-[4-[4-[4-(4-ethoxyphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-methylpyridine-2-carboxamide
SMILESCCOc1ccc(-c2nc(C3(C)CCN(c4ncnc5[nH]c(-c6ccc(C(=O)NC)nc6)cc45)CC3)[nH]c2C)cc1
InChIInChI=1S/C31H34N8O2/c1-5-41-22-9-6-20(7-10-22)26-19(2)36-30(38-26)31(3)12-14-39(15-13-31)28-23-16-25(37-27(23)34-18-35-28)21-8-11-24(33-17-21)29(40)32-4/h6-11,16-18H,5,12-15H2,1-4H3,(H,32,40)(H,36,38)(H,34,35,37)
InChIKeyFNDZUCBTDBBLJD-UHFFFAOYSA-N
MW550.67 g/mol
LogP5.03
Rot. Bonds7

About 5-[4-[4-[4-(4-ethoxyphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-methylpyridine-2-carboxamide

5-[4-[4-[4-(4-ethoxyphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-methylpyridine-2-carboxamide (PubChem CID 118413965) has the molecular formula C31H34N8O2 and a molecular weight of 550.67 g/mol. Its IUPAC name is 5-[4-[4-[4-(4-ethoxyphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name5-[4-[4-[4-(4-ethoxyphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-methylpyridine-2-carboxamide
PubChem CID118413965
Molecular FormulaC31H34N8O2
Molecular Weight550.67 g/mol
Exact Mass550.28
IUPAC Name5-[4-[4-[4-(4-ethoxyphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-methylpyridine-2-carboxamide
SMILESCCOc1ccc(-c2nc(C3(C)CCN(c4ncnc5[nH]c(-c6ccc(C(=O)NC)nc6)cc45)CC3)[nH]c2C)cc1
InChIInChI=1S/C31H34N8O2/c1-5-41-22-9-6-20(7-10-22)26-19(2)36-30(38-26)31(3)12-14-39(15-13-31)28-23-16-25(37-27(23)34-18-35-28)21-8-11-24(33-17-21)29(40)32-4/h6-11,16-18H,5,12-15H2,1-4H3,(H,32,40)(H,36,38)(H,34,35,37)
InChIKeyFNDZUCBTDBBLJD-UHFFFAOYSA-N
XLogP5.03
TPSA124.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.67
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-[4-(4-ethoxyphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-methylpyridine-2-carboxamide?
The IUPAC name of 5-[4-[4-[4-(4-ethoxyphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-methylpyridine-2-carboxamide (CID 118413965) is 5-[4-[4-[4-(4-ethoxyphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 5-[4-[4-[4-(4-ethoxyphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 5-[4-[4-[4-(4-ethoxyphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-methylpyridine-2-carboxamide is CCOc1ccc(-c2nc(C3(C)CCN(c4ncnc5[nH]c(-c6ccc(C(=O)NC)nc6)cc45)CC3)[nH]c2C)cc1.
What is the InChIKey of 5-[4-[4-[4-(4-ethoxyphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-methylpyridine-2-carboxamide?
The InChIKey is FNDZUCBTDBBLJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N8O2/c1-5-41-22-9-6-20(7-10-22)26-19(2)36-30(38-26)31(3)12-14-39(15-13-31)28-23-16-25(37-27(23)34-18-35-28)21-8-11-24(33-17-21)29(40)32-4/h6-11,16-18H,5,12-15H2,1-4H3,(H,32,40)(H,36,38)(H,34,35,37).
What are the key properties of 5-[4-[4-[4-(4-ethoxyphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-methylpyridine-2-carboxamide?
5-[4-[4-[4-(4-ethoxyphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-methylpyridine-2-carboxamide has a molecular weight of 550.67 g/mol, XLogP of 5.03, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-[4-(4-ethoxyphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 118413965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).