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

C36H43N9O3 — CID 166634737

IUPACN-(2,6-diethylphenyl)-1-[2-[4-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrole-3-carboxamide
SMILESCCc1cccc(CC)c1NC(=O)c1ccn(-c2nc(Nc3ccc(N4CCN(CC(=O)N(C)C)CC4)cc3OC)nc3[nH]ccc23)c1
InChIInChI=1S/C36H43N9O3/c1-6-24-9-8-10-25(7-2)32(24)39-35(47)26-14-16-45(22-26)34-28-13-15-37-33(28)40-36(41-34)38-29-12-11-27(21-30(29)48-5)44-19-17-43(18-20-44)23-31(46)42(3)4/h8-16,21-22H,6-7,17-20,23H2,1-5H3,(H,39,47)(H2,37,38,40,41)
InChIKeyMTNPJYKGVXDREP-UHFFFAOYSA-N
MW649.80 g/mol
LogP5.09
Rot. Bonds11

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

N-(2,6-diethylphenyl)-1-[2-[4-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrole-3-carboxamide (PubChem CID 166634737) has the molecular formula C36H43N9O3 and a molecular weight of 649.80 g/mol. Its IUPAC name is N-(2,6-diethylphenyl)-1-[2-[4-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrole-3-carboxamide.

Molecular Properties

Compound NameN-(2,6-diethylphenyl)-1-[2-[4-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrole-3-carboxamide
PubChem CID166634737
Molecular FormulaC36H43N9O3
Molecular Weight649.80 g/mol
Exact Mass649.35
IUPAC NameN-(2,6-diethylphenyl)-1-[2-[4-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrole-3-carboxamide
SMILESCCc1cccc(CC)c1NC(=O)c1ccn(-c2nc(Nc3ccc(N4CCN(CC(=O)N(C)C)CC4)cc3OC)nc3[nH]ccc23)c1
InChIInChI=1S/C36H43N9O3/c1-6-24-9-8-10-25(7-2)32(24)39-35(47)26-14-16-45(22-26)34-28-13-15-37-33(28)40-36(41-34)38-29-12-11-27(21-30(29)48-5)44-19-17-43(18-20-44)23-31(46)42(3)4/h8-16,21-22H,6-7,17-20,23H2,1-5H3,(H,39,47)(H2,37,38,40,41)
InChIKeyMTNPJYKGVXDREP-UHFFFAOYSA-N
XLogP5.09
TPSA123.65 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.80
LogP ≤ 55.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Related Compounds

N-(2,6-diethylphenyl)-5-[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]-1-methylpyrrole-3-carboxamide
CID 46917568
5-[5-bromo-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-(2,6-diethylphenyl)-1-methylpyrrole-3-carboxamide
CID 46917860
2-[[2-[2-methoxy-4-[4-(2-methylpropyl)piperazin-1-yl]anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzonitrile
CID 44581728
2,4-difluoro-6-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide
CID 25218616
4-N-(2-dimethylphosphorylphenyl)-2-N-(2-methoxy-4-morpholin-4-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 155524460
1-[3-methoxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-4-ol
CID 118713007
5-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-[(4-methoxybenzoyl)amino]benzoic acid
CID 50782597
N-(2,6-diethylphenyl)-8-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4,5-dihydro-[1,2]oxazolo[4,5-h]quinazoline-3-carboxamide;8-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4,5-dihydro-[1,2]oxazolo[4,5-h]quinazoline-3-carboxylic acid
CID 160822913
2-[4-(4-amino-3-methoxyphenyl)piperazin-1-yl]-N,N-dimethylacetamide
CID 89069998
N-(4-bromo-2,6-diethylphenyl)-5-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylpyrrole-3-carboxamide
CID 46917930
[5-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylpyrrol-3-yl] N-(2,6-diethylphenyl)carbamate
CID 118353045
4-fluoro-2-[[2-[4-[4-[(3R)-3-fluoropyrrolidin-1-yl]piperidin-1-yl]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide
CID 59441792

Frequently Asked Questions

What is the IUPAC name of N-(2,6-diethylphenyl)-1-[2-[4-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrole-3-carboxamide?
The IUPAC name of N-(2,6-diethylphenyl)-1-[2-[4-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrole-3-carboxamide (CID 166634737) is N-(2,6-diethylphenyl)-1-[2-[4-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrole-3-carboxamide.
What is the SMILES notation for N-(2,6-diethylphenyl)-1-[2-[4-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrole-3-carboxamide?
The canonical SMILES for N-(2,6-diethylphenyl)-1-[2-[4-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrole-3-carboxamide is CCc1cccc(CC)c1NC(=O)c1ccn(-c2nc(Nc3ccc(N4CCN(CC(=O)N(C)C)CC4)cc3OC)nc3[nH]ccc23)c1.
What is the InChIKey of N-(2,6-diethylphenyl)-1-[2-[4-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrole-3-carboxamide?
The InChIKey is MTNPJYKGVXDREP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N9O3/c1-6-24-9-8-10-25(7-2)32(24)39-35(47)26-14-16-45(22-26)34-28-13-15-37-33(28)40-36(41-34)38-29-12-11-27(21-30(29)48-5)44-19-17-43(18-20-44)23-31(46)42(3)4/h8-16,21-22H,6-7,17-20,23H2,1-5H3,(H,39,47)(H2,37,38,40,41).
What are the key properties of N-(2,6-diethylphenyl)-1-[2-[4-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrole-3-carboxamide?
N-(2,6-diethylphenyl)-1-[2-[4-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrole-3-carboxamide has a molecular weight of 649.80 g/mol, XLogP of 5.09, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-diethylphenyl)-1-[2-[4-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-2-methoxyanilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrrole-3-carboxamide is sourced from PubChem (CID 166634737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).