N-(2,6-diethylphenyl)-5-[2-[4-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-methylpyrazole-3-carboxamide

C36H44N10O3 — CID 166635092

IUPACN-(2,6-diethylphenyl)-5-[2-[4-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-methylpyrazole-3-carboxamide
SMILESCCc1cccc(CC)c1NC(=O)c1cc(-c2nc(Nc3ccc(N4CCN(CC(=O)N(C)C)CC4)cc3OC)nc3[nH]ccc23)n(C)n1
InChIInChI=1S/C36H44N10O3/c1-7-23-10-9-11-24(8-2)32(23)39-35(48)28-21-29(44(5)42-28)33-26-14-15-37-34(26)41-36(40-33)38-27-13-12-25(20-30(27)49-6)46-18-16-45(17-19-46)22-31(47)43(3)4/h9-15,20-21H,7-8,16-19,22H2,1-6H3,(H,39,48)(H2,37,38,40,41)
InChIKeySNCQDODBNPFHTK-UHFFFAOYSA-N
MW664.82 g/mol
LogP4.70
Rot. Bonds11

About N-(2,6-diethylphenyl)-5-[2-[4-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-methylpyrazole-3-carboxamide

N-(2,6-diethylphenyl)-5-[2-[4-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-methylpyrazole-3-carboxamide (PubChem CID 166635092) has the molecular formula C36H44N10O3 and a molecular weight of 664.82 g/mol. Its IUPAC name is N-(2,6-diethylphenyl)-5-[2-[4-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(2,6-diethylphenyl)-5-[2-[4-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-methylpyrazole-3-carboxamide
PubChem CID166635092
Molecular FormulaC36H44N10O3
Molecular Weight664.82 g/mol
Exact Mass664.36
IUPAC NameN-(2,6-diethylphenyl)-5-[2-[4-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-methylpyrazole-3-carboxamide
SMILESCCc1cccc(CC)c1NC(=O)c1cc(-c2nc(Nc3ccc(N4CCN(CC(=O)N(C)C)CC4)cc3OC)nc3[nH]ccc23)n(C)n1
InChIInChI=1S/C36H44N10O3/c1-7-23-10-9-11-24(8-2)32(23)39-35(48)28-21-29(44(5)42-28)33-26-14-15-37-34(26)41-36(40-33)38-27-13-12-25(20-30(27)49-6)46-18-16-45(17-19-46)22-31(47)43(3)4/h9-15,20-21H,7-8,16-19,22H2,1-6H3,(H,39,48)(H2,37,38,40,41)
InChIKeySNCQDODBNPFHTK-UHFFFAOYSA-N
XLogP4.70
TPSA136.54 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500664.82
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-diethylphenyl)-5-[2-[4-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-methylpyrazole-3-carboxamide?
The IUPAC name of N-(2,6-diethylphenyl)-5-[2-[4-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-methylpyrazole-3-carboxamide (CID 166635092) is N-(2,6-diethylphenyl)-5-[2-[4-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-(2,6-diethylphenyl)-5-[2-[4-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-methylpyrazole-3-carboxamide?
The canonical SMILES for N-(2,6-diethylphenyl)-5-[2-[4-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-methylpyrazole-3-carboxamide is CCc1cccc(CC)c1NC(=O)c1cc(-c2nc(Nc3ccc(N4CCN(CC(=O)N(C)C)CC4)cc3OC)nc3[nH]ccc23)n(C)n1.
What is the InChIKey of N-(2,6-diethylphenyl)-5-[2-[4-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-methylpyrazole-3-carboxamide?
The InChIKey is SNCQDODBNPFHTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N10O3/c1-7-23-10-9-11-24(8-2)32(23)39-35(48)28-21-29(44(5)42-28)33-26-14-15-37-34(26)41-36(40-33)38-27-13-12-25(20-30(27)49-6)46-18-16-45(17-19-46)22-31(47)43(3)4/h9-15,20-21H,7-8,16-19,22H2,1-6H3,(H,39,48)(H2,37,38,40,41).
What are the key properties of N-(2,6-diethylphenyl)-5-[2-[4-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-methylpyrazole-3-carboxamide?
N-(2,6-diethylphenyl)-5-[2-[4-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-methylpyrazole-3-carboxamide has a molecular weight of 664.82 g/mol, XLogP of 4.70, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-diethylphenyl)-5-[2-[4-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 166635092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).