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

C32H36N8O2 — CID 118413912

IUPAC5-[4-[4-[4-(4-ethoxy-3-methylphenyl)-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)cc1C
InChIInChI=1S/C32H36N8O2/c1-6-42-26-10-8-21(15-19(26)2)27-20(3)37-31(39-27)32(4)11-13-40(14-12-32)29-23-16-25(38-28(23)35-18-36-29)22-7-9-24(34-17-22)30(41)33-5/h7-10,15-18H,6,11-14H2,1-5H3,(H,33,41)(H,37,39)(H,35,36,38)
InChIKeyNDBBOBVHYWCZRT-UHFFFAOYSA-N
MW564.69 g/mol
LogP5.34
Rot. Bonds7

About 5-[4-[4-[4-(4-ethoxy-3-methylphenyl)-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-ethoxy-3-methylphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-methylpyridine-2-carboxamide (PubChem CID 118413912) has the molecular formula C32H36N8O2 and a molecular weight of 564.69 g/mol. Its IUPAC name is 5-[4-[4-[4-(4-ethoxy-3-methylphenyl)-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-ethoxy-3-methylphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-methylpyridine-2-carboxamide
PubChem CID118413912
Molecular FormulaC32H36N8O2
Molecular Weight564.69 g/mol
Exact Mass564.30
IUPAC Name5-[4-[4-[4-(4-ethoxy-3-methylphenyl)-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)cc1C
InChIInChI=1S/C32H36N8O2/c1-6-42-26-10-8-21(15-19(26)2)27-20(3)37-31(39-27)32(4)11-13-40(14-12-32)29-23-16-25(38-28(23)35-18-36-29)22-7-9-24(34-17-22)30(41)33-5/h7-10,15-18H,6,11-14H2,1-5H3,(H,33,41)(H,37,39)(H,35,36,38)
InChIKeyNDBBOBVHYWCZRT-UHFFFAOYSA-N
XLogP5.34
TPSA124.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.69
LogP ≤ 55.34
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-ethoxy-3-methylphenyl)-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-ethoxy-3-methylphenyl)-5-methyl-1H-imidazol-2-yl]-4-methylpiperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-N-methylpyridine-2-carboxamide (CID 118413912) is 5-[4-[4-[4-(4-ethoxy-3-methylphenyl)-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-ethoxy-3-methylphenyl)-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-ethoxy-3-methylphenyl)-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)cc1C.
What is the InChIKey of 5-[4-[4-[4-(4-ethoxy-3-methylphenyl)-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 NDBBOBVHYWCZRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N8O2/c1-6-42-26-10-8-21(15-19(26)2)27-20(3)37-31(39-27)32(4)11-13-40(14-12-32)29-23-16-25(38-28(23)35-18-36-29)22-7-9-24(34-17-22)30(41)33-5/h7-10,15-18H,6,11-14H2,1-5H3,(H,33,41)(H,37,39)(H,35,36,38).
What are the key properties of 5-[4-[4-[4-(4-ethoxy-3-methylphenyl)-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-ethoxy-3-methylphenyl)-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 564.69 g/mol, XLogP of 5.34, 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-ethoxy-3-methylphenyl)-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 118413912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).