[5-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylpyrrol-3-yl] N-(2,6-diethylphenyl)carbamate

C32H39N7O3 — CID 118353045

IUPAC[5-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylpyrrol-3-yl] N-(2,6-diethylphenyl)carbamate
SMILESCCc1cccc(CC)c1NC(=O)Oc1cc(-c2ccnc(Nc3ccc(N4CCN(C)CC4)cc3OC)n2)n(C)c1
InChIInChI=1S/C32H39N7O3/c1-6-22-9-8-10-23(7-2)30(22)36-32(40)42-25-20-28(38(4)21-25)26-13-14-33-31(34-26)35-27-12-11-24(19-29(27)41-5)39-17-15-37(3)16-18-39/h8-14,19-21H,6-7,15-18H2,1-5H3,(H,36,40)(H,33,34,35)
InChIKeySZFDAFQQRAMGRX-UHFFFAOYSA-N
MW569.71 g/mol
LogP5.72
Rot. Bonds9

About [5-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylpyrrol-3-yl] N-(2,6-diethylphenyl)carbamate

[5-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylpyrrol-3-yl] N-(2,6-diethylphenyl)carbamate (PubChem CID 118353045) has the molecular formula C32H39N7O3 and a molecular weight of 569.71 g/mol. Its IUPAC name is [5-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylpyrrol-3-yl] N-(2,6-diethylphenyl)carbamate.

Molecular Properties

Compound Name[5-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylpyrrol-3-yl] N-(2,6-diethylphenyl)carbamate
PubChem CID118353045
Molecular FormulaC32H39N7O3
Molecular Weight569.71 g/mol
Exact Mass569.31
IUPAC Name[5-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylpyrrol-3-yl] N-(2,6-diethylphenyl)carbamate
SMILESCCc1cccc(CC)c1NC(=O)Oc1cc(-c2ccnc(Nc3ccc(N4CCN(C)CC4)cc3OC)n2)n(C)c1
InChIInChI=1S/C32H39N7O3/c1-6-22-9-8-10-23(7-2)30(22)36-32(40)42-25-20-28(38(4)21-25)26-13-14-33-31(34-26)35-27-12-11-24(19-29(27)41-5)39-17-15-37(3)16-18-39/h8-14,19-21H,6-7,15-18H2,1-5H3,(H,36,40)(H,33,34,35)
InChIKeySZFDAFQQRAMGRX-UHFFFAOYSA-N
XLogP5.72
TPSA96.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.71
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

[5-[5-bromo-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylpyrrol-3-yl] N-(2,6-diethylphenyl)carbamate
CID 118353066
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
N-(2,6-diethylphenyl)-5-[2-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]-1-methylpyrrole-3-carboxamide
CID 46917568
ethyl 5-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylpyrrole-3-carboxylate
CID 66678298
N-(2,4-dimethyl-3-pyridinyl)-5-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylpyrrole-3-carboxamide
CID 46917928
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
N-(2,6-diethylphenyl)-5-[2-(2-methoxyanilino)pyrimidin-4-yl]-1-methylpyrrole-3-carboxamide
CID 46917717
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
5-[2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylic acid
CID 87559688
N-(2,6-diethylphenyl)-3-[2-(2-methoxyanilino)pyrimidin-4-yl]-1H-pyrazole-5-carboxamide
CID 66558169
1-[4-[4-[[5-fluoro-4-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]ethanone
CID 118105735
tert-butyl N-[3-[6-ethyl-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]phenyl]carbamate;ethane
CID 144692984

Frequently Asked Questions

What is the IUPAC name of [5-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylpyrrol-3-yl] N-(2,6-diethylphenyl)carbamate?
The IUPAC name of [5-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylpyrrol-3-yl] N-(2,6-diethylphenyl)carbamate (CID 118353045) is [5-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylpyrrol-3-yl] N-(2,6-diethylphenyl)carbamate.
What is the SMILES notation for [5-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylpyrrol-3-yl] N-(2,6-diethylphenyl)carbamate?
The canonical SMILES for [5-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylpyrrol-3-yl] N-(2,6-diethylphenyl)carbamate is CCc1cccc(CC)c1NC(=O)Oc1cc(-c2ccnc(Nc3ccc(N4CCN(C)CC4)cc3OC)n2)n(C)c1.
What is the InChIKey of [5-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylpyrrol-3-yl] N-(2,6-diethylphenyl)carbamate?
The InChIKey is SZFDAFQQRAMGRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H39N7O3/c1-6-22-9-8-10-23(7-2)30(22)36-32(40)42-25-20-28(38(4)21-25)26-13-14-33-31(34-26)35-27-12-11-24(19-29(27)41-5)39-17-15-37(3)16-18-39/h8-14,19-21H,6-7,15-18H2,1-5H3,(H,36,40)(H,33,34,35).
What are the key properties of [5-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylpyrrol-3-yl] N-(2,6-diethylphenyl)carbamate?
[5-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylpyrrol-3-yl] N-(2,6-diethylphenyl)carbamate has a molecular weight of 569.71 g/mol, XLogP of 5.72, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylpyrrol-3-yl] N-(2,6-diethylphenyl)carbamate is sourced from PubChem (CID 118353045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).