tert-butyl N-(3,5-dimethoxyphenyl)-N-[[6-[4-(4-ethylpiperazin-1-yl)-2-(propanoylamino)anilino]pyrimidin-4-yl]-methylcarbamoyl]carbamate

C34H46N8O6 — CID 123932149

IUPACtert-butyl N-(3,5-dimethoxyphenyl)-N-[[6-[4-(4-ethylpiperazin-1-yl)-2-(propanoylamino)anilino]pyrimidin-4-yl]-methylcarbamoyl]carbamate
SMILESCCC(=O)Nc1cc(N2CCN(CC)CC2)ccc1Nc1cc(N(C)C(=O)N(C(=O)OC(C)(C)C)c2cc(OC)cc(OC)c2)ncn1
InChIInChI=1S/C34H46N8O6/c1-9-31(43)38-28-19-23(41-15-13-40(10-2)14-16-41)11-12-27(28)37-29-21-30(36-22-35-29)39(6)32(44)42(33(45)48-34(3,4)5)24-17-25(46-7)20-26(18-24)47-8/h11-12,17-22H,9-10,13-16H2,1-8H3,(H,38,43)(H,35,36,37)
InChIKeyVTHIJKNPZHWIOM-UHFFFAOYSA-N
MW662.79 g/mol
LogP5.73
Rot. Bonds10

About tert-butyl N-(3,5-dimethoxyphenyl)-N-[[6-[4-(4-ethylpiperazin-1-yl)-2-(propanoylamino)anilino]pyrimidin-4-yl]-methylcarbamoyl]carbamate

tert-butyl N-(3,5-dimethoxyphenyl)-N-[[6-[4-(4-ethylpiperazin-1-yl)-2-(propanoylamino)anilino]pyrimidin-4-yl]-methylcarbamoyl]carbamate (PubChem CID 123932149) has the molecular formula C34H46N8O6 and a molecular weight of 662.79 g/mol. Its IUPAC name is tert-butyl N-(3,5-dimethoxyphenyl)-N-[[6-[4-(4-ethylpiperazin-1-yl)-2-(propanoylamino)anilino]pyrimidin-4-yl]-methylcarbamoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-(3,5-dimethoxyphenyl)-N-[[6-[4-(4-ethylpiperazin-1-yl)-2-(propanoylamino)anilino]pyrimidin-4-yl]-methylcarbamoyl]carbamate
PubChem CID123932149
Molecular FormulaC34H46N8O6
Molecular Weight662.79 g/mol
Exact Mass662.35
IUPAC Nametert-butyl N-(3,5-dimethoxyphenyl)-N-[[6-[4-(4-ethylpiperazin-1-yl)-2-(propanoylamino)anilino]pyrimidin-4-yl]-methylcarbamoyl]carbamate
SMILESCCC(=O)Nc1cc(N2CCN(CC)CC2)ccc1Nc1cc(N(C)C(=O)N(C(=O)OC(C)(C)C)c2cc(OC)cc(OC)c2)ncn1
InChIInChI=1S/C34H46N8O6/c1-9-31(43)38-28-19-23(41-15-13-40(10-2)14-16-41)11-12-27(28)37-29-21-30(36-22-35-29)39(6)32(44)42(33(45)48-34(3,4)5)24-17-25(46-7)20-26(18-24)47-8/h11-12,17-22H,9-10,13-16H2,1-8H3,(H,38,43)(H,35,36,37)
InChIKeyVTHIJKNPZHWIOM-UHFFFAOYSA-N
XLogP5.73
TPSA141.70 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500662.79
LogP ≤ 55.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

1-[6-[2-amino-4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-3-(3,5-dimethoxyphenyl)-1-methylurea
CID 163436418
N-[2-[[6-[[(2,6-dichloro-3-ethyl-5-methoxyphenyl)-methylcarbamoyl]-methylamino]pyrimidin-4-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
CID 160661175
N-[2-[[6-[[(2,6-dichloro-3,5-dimethoxyphenyl)-(2-trimethylsilylethoxymethyl)carbamoyl]-methylamino]pyrimidin-4-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
CID 140856204
N-[2-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]-4-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
CID 118029214
2-[2-[[6-[(2,6-dichloro-3,5-dimethoxyphenyl)carbamoyl-methylamino]pyrimidin-4-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
CID 122624380
tert-butyl N-[(6-chloropyrimidin-4-yl)-methylcarbamoyl]-N-(3,5-dimethoxyphenyl)carbamate
CID 118029154
tert-butyl N-[6-(2,4-dimethoxyanilino)pyrimidin-4-yl]-N-[4-(4-methylpiperazin-1-yl)phenyl]carbamate
CID 118899314
3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-1-methylurea;methane
CID 160581219
(2,6-dichloro-3,5-dimethoxyphenyl)-[[6-[4-(4-ethylpiperazin-1-yl)-2-nitroanilino]pyrimidin-4-yl]-methylcarbamoyl]tin
CID 145170649
N-[2-[[4-(3,5-dimethoxyphenyl)-2-methyl-3-oxo-1,5-dihydropyrido[3,4-e][1,3]diazepin-8-yl]amino]-5-(4-ethylpiperazin-1-yl)phenyl]prop-2-enamide
CID 118034258
tert-butyl 4-[4-[[6-[[(2,6-dichloro-3,5-dimethoxyphenyl)-methylcarbamoyl]-methylamino]pyrimidin-4-yl]amino]phenyl]piperazine-1-carboxylate
CID 155709939
3-(3,5-dimethoxyphenyl)-1-methyl-1-[6-(4-piperazin-1-ylanilino)pyrimidin-4-yl]urea
CID 164788089

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3,5-dimethoxyphenyl)-N-[[6-[4-(4-ethylpiperazin-1-yl)-2-(propanoylamino)anilino]pyrimidin-4-yl]-methylcarbamoyl]carbamate?
The IUPAC name of tert-butyl N-(3,5-dimethoxyphenyl)-N-[[6-[4-(4-ethylpiperazin-1-yl)-2-(propanoylamino)anilino]pyrimidin-4-yl]-methylcarbamoyl]carbamate (CID 123932149) is tert-butyl N-(3,5-dimethoxyphenyl)-N-[[6-[4-(4-ethylpiperazin-1-yl)-2-(propanoylamino)anilino]pyrimidin-4-yl]-methylcarbamoyl]carbamate.
What is the SMILES notation for tert-butyl N-(3,5-dimethoxyphenyl)-N-[[6-[4-(4-ethylpiperazin-1-yl)-2-(propanoylamino)anilino]pyrimidin-4-yl]-methylcarbamoyl]carbamate?
The canonical SMILES for tert-butyl N-(3,5-dimethoxyphenyl)-N-[[6-[4-(4-ethylpiperazin-1-yl)-2-(propanoylamino)anilino]pyrimidin-4-yl]-methylcarbamoyl]carbamate is CCC(=O)Nc1cc(N2CCN(CC)CC2)ccc1Nc1cc(N(C)C(=O)N(C(=O)OC(C)(C)C)c2cc(OC)cc(OC)c2)ncn1.
What is the InChIKey of tert-butyl N-(3,5-dimethoxyphenyl)-N-[[6-[4-(4-ethylpiperazin-1-yl)-2-(propanoylamino)anilino]pyrimidin-4-yl]-methylcarbamoyl]carbamate?
The InChIKey is VTHIJKNPZHWIOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46N8O6/c1-9-31(43)38-28-19-23(41-15-13-40(10-2)14-16-41)11-12-27(28)37-29-21-30(36-22-35-29)39(6)32(44)42(33(45)48-34(3,4)5)24-17-25(46-7)20-26(18-24)47-8/h11-12,17-22H,9-10,13-16H2,1-8H3,(H,38,43)(H,35,36,37).
What are the key properties of tert-butyl N-(3,5-dimethoxyphenyl)-N-[[6-[4-(4-ethylpiperazin-1-yl)-2-(propanoylamino)anilino]pyrimidin-4-yl]-methylcarbamoyl]carbamate?
tert-butyl N-(3,5-dimethoxyphenyl)-N-[[6-[4-(4-ethylpiperazin-1-yl)-2-(propanoylamino)anilino]pyrimidin-4-yl]-methylcarbamoyl]carbamate has a molecular weight of 662.79 g/mol, XLogP of 5.73, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(3,5-dimethoxyphenyl)-N-[[6-[4-(4-ethylpiperazin-1-yl)-2-(propanoylamino)anilino]pyrimidin-4-yl]-methylcarbamoyl]carbamate is sourced from PubChem (CID 123932149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).