tert-butyl N-[6-(2,4-dimethoxyanilino)pyrimidin-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]carbamate

C28H36N6O4 — CID 118899314

IUPACtert-butyl N-[6-(2,4-dimethoxyanilino)pyrimidin-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]carbamate
SMILESCOc1ccc(Nc2cc(N(C(=O)OC(C)(C)C)c3ccc(N4CCN(C)CC4)cc3)ncn2)c(OC)c1
InChIInChI=1S/C28H36N6O4/c1-28(2,3)38-27(35)34(21-9-7-20(8-10-21)33-15-13-32(4)14-16-33)26-18-25(29-19-30-26)31-23-12-11-22(36-5)17-24(23)37-6/h7-12,17-19H,13-16H2,1-6H3,(H,29,30,31)
InChIKeyKBPRBYKCOUNDGJ-UHFFFAOYSA-N
MW520.63 g/mol
LogP5.06
Rot. Bonds7

About tert-butyl N-[6-(2,4-dimethoxyanilino)pyrimidin-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]carbamate

tert-butyl N-[6-(2,4-dimethoxyanilino)pyrimidin-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]carbamate (PubChem CID 118899314) has the molecular formula C28H36N6O4 and a molecular weight of 520.63 g/mol. Its IUPAC name is tert-butyl N-[6-(2,4-dimethoxyanilino)pyrimidin-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[6-(2,4-dimethoxyanilino)pyrimidin-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]carbamate
PubChem CID118899314
Molecular FormulaC28H36N6O4
Molecular Weight520.63 g/mol
Exact Mass520.28
IUPAC Nametert-butyl N-[6-(2,4-dimethoxyanilino)pyrimidin-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]carbamate
SMILESCOc1ccc(Nc2cc(N(C(=O)OC(C)(C)C)c3ccc(N4CCN(C)CC4)cc3)ncn2)c(OC)c1
InChIInChI=1S/C28H36N6O4/c1-28(2,3)38-27(35)34(21-9-7-20(8-10-21)33-15-13-32(4)14-16-33)26-18-25(29-19-30-26)31-23-12-11-22(36-5)17-24(23)37-6/h7-12,17-19H,13-16H2,1-6H3,(H,29,30,31)
InChIKeyKBPRBYKCOUNDGJ-UHFFFAOYSA-N
XLogP5.06
TPSA92.29 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.63
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze tert-butyl N-[6-(2,4-dimethoxyanilino)pyrimidin-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]carbamate with MolForge

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

Launch Full Analysis

Related Compounds

4-N-[3-(2,6-diethylanilino)oxiran-2-yl]-6-N-(2,4-dimethoxyphenyl)-4-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-4,6-diamine
CID 139471879
3-(2,6-diethylphenyl)-1-(2,4-dimethoxyphenyl)-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea
CID 118899272
3-(2-chloro-3,5-dimethoxyphenyl)-1-ethyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea
CID 56594742
N-(2,5-dimethoxyphenyl)-6-(4-methylpiperazin-1-yl)pyrimidin-4-amine
CID 99968422
N-[3-[cyclopropylmethylcarbamoyl-[6-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
CID 121426094
tert-butyl N-(3,5-dimethoxyphenyl)-N-[[6-[4-(4-ethylpiperazin-1-yl)-2-(propanoylamino)anilino]pyrimidin-4-yl]-methylcarbamoyl]carbamate
CID 123932149
4-[6-(2,4-dimethoxyanilino)pyrimidin-4-yl]piperazine-1-carbaldehyde
CID 112858317
4-N-(2,4-dimethoxyphenyl)-6-N-[(1-methylpiperidin-3-yl)methyl]pyrimidine-4,6-diamine
CID 133454545
3-(2-chloro-5-methoxy-3-methylphenyl)-1-methyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea
CID 166717532
N-(2,4-dimethoxyphenyl)-6-(4-methylpiperidin-1-yl)pyrimidin-4-amine
CID 112856463
tert-butyl 4-[4-[[6-[[(2,6-dichloro-3,5-dimethoxyphenyl)-methylcarbamoyl]-methylamino]pyrimidin-4-yl]amino]phenyl]piperazine-1-carboxylate
CID 155709939
4-[6-(2,4-dimethoxyanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109345811

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[6-(2,4-dimethoxyanilino)pyrimidin-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[6-(2,4-dimethoxyanilino)pyrimidin-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]carbamate (CID 118899314) is tert-butyl N-[6-(2,4-dimethoxyanilino)pyrimidin-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[6-(2,4-dimethoxyanilino)pyrimidin-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[6-(2,4-dimethoxyanilino)pyrimidin-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]carbamate is COc1ccc(Nc2cc(N(C(=O)OC(C)(C)C)c3ccc(N4CCN(C)CC4)cc3)ncn2)c(OC)c1.
What is the InChIKey of tert-butyl N-[6-(2,4-dimethoxyanilino)pyrimidin-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]carbamate?
The InChIKey is KBPRBYKCOUNDGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N6O4/c1-28(2,3)38-27(35)34(21-9-7-20(8-10-21)33-15-13-32(4)14-16-33)26-18-25(29-19-30-26)31-23-12-11-22(36-5)17-24(23)37-6/h7-12,17-19H,13-16H2,1-6H3,(H,29,30,31).
What are the key properties of tert-butyl N-[6-(2,4-dimethoxyanilino)pyrimidin-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]carbamate?
tert-butyl N-[6-(2,4-dimethoxyanilino)pyrimidin-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]carbamate has a molecular weight of 520.63 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[6-(2,4-dimethoxyanilino)pyrimidin-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]carbamate is sourced from PubChem (CID 118899314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).