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

C39H48N10O3 — CID 166631274

IUPACN-(2,6-diethylphenyl)-5-[2-[2-methoxy-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-methylpyrazole-3-carboxamide
SMILESCCc1cccc(CC)c1NC(=O)c1cc(-c2nc(Nc3ccc(N4CCC(C(=O)N5CCN(C)CC5)CC4)cc3OC)nc3[nH]ccc23)n(C)n1
InChIInChI=1S/C39H48N10O3/c1-6-25-9-8-10-26(7-2)34(25)42-37(50)31-24-32(47(4)45-31)35-29-13-16-40-36(29)44-39(43-35)41-30-12-11-28(23-33(30)52-5)48-17-14-27(15-18-48)38(51)49-21-19-46(3)20-22-49/h8-13,16,23-24,27H,6-7,14-15,17-22H2,1-5H3,(H,42,50)(H2,40,41,43,44)
InChIKeyJIIQUAMSZSLWLC-UHFFFAOYSA-N
MW704.88 g/mol
LogP5.48
Rot. Bonds10

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

N-(2,6-diethylphenyl)-5-[2-[2-methoxy-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-methylpyrazole-3-carboxamide (PubChem CID 166631274) has the molecular formula C39H48N10O3 and a molecular weight of 704.88 g/mol. Its IUPAC name is N-(2,6-diethylphenyl)-5-[2-[2-methoxy-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-methylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(2,6-diethylphenyl)-5-[2-[2-methoxy-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-methylpyrazole-3-carboxamide
PubChem CID166631274
Molecular FormulaC39H48N10O3
Molecular Weight704.88 g/mol
Exact Mass704.39
IUPAC NameN-(2,6-diethylphenyl)-5-[2-[2-methoxy-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-methylpyrazole-3-carboxamide
SMILESCCc1cccc(CC)c1NC(=O)c1cc(-c2nc(Nc3ccc(N4CCC(C(=O)N5CCN(C)CC5)CC4)cc3OC)nc3[nH]ccc23)n(C)n1
InChIInChI=1S/C39H48N10O3/c1-6-25-9-8-10-26(7-2)34(25)42-37(50)31-24-32(47(4)45-31)35-29-13-16-40-36(29)44-39(43-35)41-30-12-11-28(23-33(30)52-5)48-17-14-27(15-18-48)38(51)49-21-19-46(3)20-22-49/h8-13,16,23-24,27H,6-7,14-15,17-22H2,1-5H3,(H,42,50)(H2,40,41,43,44)
InChIKeyJIIQUAMSZSLWLC-UHFFFAOYSA-N
XLogP5.48
TPSA136.54 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.88
LogP ≤ 55.48
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-[2-methoxy-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-methylpyrazole-3-carboxamide?
The IUPAC name of N-(2,6-diethylphenyl)-5-[2-[2-methoxy-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-methylpyrazole-3-carboxamide (CID 166631274) is N-(2,6-diethylphenyl)-5-[2-[2-methoxy-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-methylpyrazole-3-carboxamide.
What is the SMILES notation for N-(2,6-diethylphenyl)-5-[2-[2-methoxy-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-methylpyrazole-3-carboxamide?
The canonical SMILES for N-(2,6-diethylphenyl)-5-[2-[2-methoxy-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-methylpyrazole-3-carboxamide is CCc1cccc(CC)c1NC(=O)c1cc(-c2nc(Nc3ccc(N4CCC(C(=O)N5CCN(C)CC5)CC4)cc3OC)nc3[nH]ccc23)n(C)n1.
What is the InChIKey of N-(2,6-diethylphenyl)-5-[2-[2-methoxy-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-methylpyrazole-3-carboxamide?
The InChIKey is JIIQUAMSZSLWLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48N10O3/c1-6-25-9-8-10-26(7-2)34(25)42-37(50)31-24-32(47(4)45-31)35-29-13-16-40-36(29)44-39(43-35)41-30-12-11-28(23-33(30)52-5)48-17-14-27(15-18-48)38(51)49-21-19-46(3)20-22-49/h8-13,16,23-24,27H,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-[2-methoxy-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-methylpyrazole-3-carboxamide?
N-(2,6-diethylphenyl)-5-[2-[2-methoxy-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-methylpyrazole-3-carboxamide has a molecular weight of 704.88 g/mol, XLogP of 5.48, 10 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-[2-methoxy-4-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 166631274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).