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

C39H48N10O4 — CID 166627764

IUPACN-(2,6-diethylphenyl)-5-[2-[4-[4-hydroxy-4-(4-methylpiperazine-1-carbonyl)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)(C(=O)N5CCN(C)CC5)CC4)cc3OC)nc3[nH]ccc23)n(C)n1
InChIInChI=1S/C39H48N10O4/c1-6-25-9-8-10-26(7-2)33(25)42-36(50)30-24-31(47(4)45-30)34-28-13-16-40-35(28)44-38(43-34)41-29-12-11-27(23-32(29)53-5)48-17-14-39(52,15-18-48)37(51)49-21-19-46(3)20-22-49/h8-13,16,23-24,52H,6-7,14-15,17-22H2,1-5H3,(H,42,50)(H2,40,41,43,44)
InChIKeyZNJWPYAUEYTPST-UHFFFAOYSA-N
MW720.88 g/mol
LogP4.59
Rot. Bonds10

About N-(2,6-diethylphenyl)-5-[2-[4-[4-hydroxy-4-(4-methylpiperazine-1-carbonyl)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-methylpiperazine-1-carbonyl)piperidin-1-yl]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-methylpyrazole-3-carboxamide (PubChem CID 166627764) has the molecular formula C39H48N10O4 and a molecular weight of 720.88 g/mol. Its IUPAC name is N-(2,6-diethylphenyl)-5-[2-[4-[4-hydroxy-4-(4-methylpiperazine-1-carbonyl)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-methylpiperazine-1-carbonyl)piperidin-1-yl]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-methylpyrazole-3-carboxamide
PubChem CID166627764
Molecular FormulaC39H48N10O4
Molecular Weight720.88 g/mol
Exact Mass720.39
IUPAC NameN-(2,6-diethylphenyl)-5-[2-[4-[4-hydroxy-4-(4-methylpiperazine-1-carbonyl)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)(C(=O)N5CCN(C)CC5)CC4)cc3OC)nc3[nH]ccc23)n(C)n1
InChIInChI=1S/C39H48N10O4/c1-6-25-9-8-10-26(7-2)33(25)42-36(50)30-24-31(47(4)45-30)34-28-13-16-40-35(28)44-38(43-34)41-29-12-11-27(23-32(29)53-5)48-17-14-39(52,15-18-48)37(51)49-21-19-46(3)20-22-49/h8-13,16,23-24,52H,6-7,14-15,17-22H2,1-5H3,(H,42,50)(H2,40,41,43,44)
InChIKeyZNJWPYAUEYTPST-UHFFFAOYSA-N
XLogP4.59
TPSA156.77 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.88
LogP ≤ 54.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of N-(2,6-diethylphenyl)-5-[2-[4-[4-hydroxy-4-(4-methylpiperazine-1-carbonyl)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-methylpiperazine-1-carbonyl)piperidin-1-yl]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-methylpyrazole-3-carboxamide (CID 166627764) is N-(2,6-diethylphenyl)-5-[2-[4-[4-hydroxy-4-(4-methylpiperazine-1-carbonyl)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-methylpiperazine-1-carbonyl)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-methylpiperazine-1-carbonyl)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)(C(=O)N5CCN(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-methylpiperazine-1-carbonyl)piperidin-1-yl]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-methylpyrazole-3-carboxamide?
The InChIKey is ZNJWPYAUEYTPST-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48N10O4/c1-6-25-9-8-10-26(7-2)33(25)42-36(50)30-24-31(47(4)45-30)34-28-13-16-40-35(28)44-38(43-34)41-29-12-11-27(23-32(29)53-5)48-17-14-39(52,15-18-48)37(51)49-21-19-46(3)20-22-49/h8-13,16,23-24,52H,6-7,14-15,17-22H2,1-5H3,(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-methylpiperazine-1-carbonyl)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-methylpiperazine-1-carbonyl)piperidin-1-yl]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-methylpyrazole-3-carboxamide has a molecular weight of 720.88 g/mol, XLogP of 4.59, 10 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-methylpiperazine-1-carbonyl)piperidin-1-yl]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 166627764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).