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

C38H48N10O2 — CID 166631668

IUPACN-(2,6-diethylphenyl)-5-[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-methylpyrazole-3-carboxamide
SMILESCCc1cccc(CC)c1NC(=O)c1cc(-c2nc(Nc3ccc(N4CCC(N5CCN(C)CC5)CC4)cc3OC)nc3[nH]ccc23)n(C)n1
InChIInChI=1S/C38H48N10O2/c1-6-25-9-8-10-26(7-2)34(25)41-37(49)31-24-32(46(4)44-31)35-29-13-16-39-36(29)43-38(42-35)40-30-12-11-28(23-33(30)50-5)47-17-14-27(15-18-47)48-21-19-45(3)20-22-48/h8-13,16,23-24,27H,6-7,14-15,17-22H2,1-5H3,(H,41,49)(H2,39,40,42,43)
InChIKeyBVULRVFXKSTHHA-UHFFFAOYSA-N
MW676.87 g/mol
LogP5.70
Rot. Bonds10

About N-(2,6-diethylphenyl)-5-[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)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-methylpiperazin-1-yl)piperidin-1-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-methylpyrazole-3-carboxamide (PubChem CID 166631668) has the molecular formula C38H48N10O2 and a molecular weight of 676.87 g/mol. Its IUPAC name is N-(2,6-diethylphenyl)-5-[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)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-methylpiperazin-1-yl)piperidin-1-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-methylpyrazole-3-carboxamide
PubChem CID166631668
Molecular FormulaC38H48N10O2
Molecular Weight676.87 g/mol
Exact Mass676.40
IUPAC NameN-(2,6-diethylphenyl)-5-[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-methylpyrazole-3-carboxamide
SMILESCCc1cccc(CC)c1NC(=O)c1cc(-c2nc(Nc3ccc(N4CCC(N5CCN(C)CC5)CC4)cc3OC)nc3[nH]ccc23)n(C)n1
InChIInChI=1S/C38H48N10O2/c1-6-25-9-8-10-26(7-2)34(25)41-37(49)31-24-32(46(4)44-31)35-29-13-16-39-36(29)43-38(42-35)40-30-12-11-28(23-33(30)50-5)47-17-14-27(15-18-47)48-21-19-45(3)20-22-48/h8-13,16,23-24,27H,6-7,14-15,17-22H2,1-5H3,(H,41,49)(H2,39,40,42,43)
InChIKeyBVULRVFXKSTHHA-UHFFFAOYSA-N
XLogP5.70
TPSA119.47 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.87
LogP ≤ 55.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2,6-diethylphenyl)-5-[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)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-methylpiperazin-1-yl)piperidin-1-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-methylpyrazole-3-carboxamide (CID 166631668) is N-(2,6-diethylphenyl)-5-[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)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-methylpiperazin-1-yl)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-methylpiperazin-1-yl)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(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-methylpiperazin-1-yl)piperidin-1-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-methylpyrazole-3-carboxamide?
The InChIKey is BVULRVFXKSTHHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48N10O2/c1-6-25-9-8-10-26(7-2)34(25)41-37(49)31-24-32(46(4)44-31)35-29-13-16-39-36(29)43-38(42-35)40-30-12-11-28(23-33(30)50-5)47-17-14-27(15-18-47)48-21-19-45(3)20-22-48/h8-13,16,23-24,27H,6-7,14-15,17-22H2,1-5H3,(H,41,49)(H2,39,40,42,43).
What are the key properties of N-(2,6-diethylphenyl)-5-[2-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)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-methylpiperazin-1-yl)piperidin-1-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-methylpyrazole-3-carboxamide has a molecular weight of 676.87 g/mol, XLogP of 5.70, 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-methylpiperazin-1-yl)piperidin-1-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1-methylpyrazole-3-carboxamide is sourced from PubChem (CID 166631668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).