N-(2,6-diethylphenyl)-5-[2-[4-[4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-methylpyrazole-3-carboxamide

C39H50N10O3 — CID 166626476

IUPACN-(2,6-diethylphenyl)-5-[2-[4-[4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-methylpyrazole-3-carboxamide
SMILESCCc1cccc(CC)c1NC(=O)c1cc(-c2nc(Nc3ccc(N4CCC(O)(CN5CCN(C)CC5)CC4)cc3OC)nc3[nH]ccc23)n(C)n1
InChIInChI=1S/C39H50N10O3/c1-6-26-9-8-10-27(7-2)34(26)42-37(50)31-24-32(47(4)45-31)35-29-13-16-40-36(29)44-38(43-35)41-30-12-11-28(23-33(30)52-5)49-17-14-39(51,15-18-49)25-48-21-19-46(3)20-22-48/h8-13,16,23-24,51H,6-7,14-15,17-22,25H2,1-5H3,(H,42,50)(H2,40,41,43,44)
InChIKeyZZBYZSBZSAMQGS-UHFFFAOYSA-N
MW706.90 g/mol
LogP5.07
Rot. Bonds11

About N-(2,6-diethylphenyl)-5-[2-[4-[4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-methylpyrazole-3-carboxamide

N-(2,6-diethylphenyl)-5-[2-[4-[4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-methylpyrazole-3-carboxamide (PubChem CID 166626476) has the molecular formula C39H50N10O3 and a molecular weight of 706.90 g/mol. Its IUPAC name is N-(2,6-diethylphenyl)-5-[2-[4-[4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]piperidin-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-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-methylpyrazole-3-carboxamide
PubChem CID166626476
Molecular FormulaC39H50N10O3
Molecular Weight706.90 g/mol
Exact Mass706.41
IUPAC NameN-(2,6-diethylphenyl)-5-[2-[4-[4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-methylpyrazole-3-carboxamide
SMILESCCc1cccc(CC)c1NC(=O)c1cc(-c2nc(Nc3ccc(N4CCC(O)(CN5CCN(C)CC5)CC4)cc3OC)nc3[nH]ccc23)n(C)n1
InChIInChI=1S/C39H50N10O3/c1-6-26-9-8-10-27(7-2)34(26)42-37(50)31-24-32(47(4)45-31)35-29-13-16-40-36(29)44-38(43-35)41-30-12-11-28(23-33(30)52-5)49-17-14-39(51,15-18-49)25-48-21-19-46(3)20-22-48/h8-13,16,23-24,51H,6-7,14-15,17-22,25H2,1-5H3,(H,42,50)(H2,40,41,43,44)
InChIKeyZZBYZSBZSAMQGS-UHFFFAOYSA-N
XLogP5.07
TPSA139.70 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500706.90
LogP ≤ 55.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze N-(2,6-diethylphenyl)-5-[2-[4-[4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-methylpyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-diethylphenyl)-5-[2-[4-[4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]piperidin-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-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-methylpyrazole-3-carboxamide (CID 166626476) is N-(2,6-diethylphenyl)-5-[2-[4-[4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]piperidin-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-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]piperidin-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-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-methylpyrazole-3-carboxamide is CCc1cccc(CC)c1NC(=O)c1cc(-c2nc(Nc3ccc(N4CCC(O)(CN5CCN(C)CC5)CC4)cc3OC)nc3[nH]ccc23)n(C)n1.
What is the InChIKey of N-(2,6-diethylphenyl)-5-[2-[4-[4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-methylpyrazole-3-carboxamide?
The InChIKey is ZZBYZSBZSAMQGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H50N10O3/c1-6-26-9-8-10-27(7-2)34(26)42-37(50)31-24-32(47(4)45-31)35-29-13-16-40-36(29)44-38(43-35)41-30-12-11-28(23-33(30)52-5)49-17-14-39(51,15-18-49)25-48-21-19-46(3)20-22-48/h8-13,16,23-24,51H,6-7,14-15,17-22,25H2,1-5H3,(H,42,50)(H2,40,41,43,44).
What are the key properties of N-(2,6-diethylphenyl)-5-[2-[4-[4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-methylpyrazole-3-carboxamide?
N-(2,6-diethylphenyl)-5-[2-[4-[4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-methylpyrazole-3-carboxamide has a molecular weight of 706.90 g/mol, XLogP of 5.07, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-diethylphenyl)-5-[2-[4-[4-hydroxy-4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 166626476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).