tert-butyl N-methyl-N-[2-[[4-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]benzoyl]amino]-4-pyridin-3-ylphenyl]carbamate

C32H40N6O4 — CID 163983538

IUPACtert-butyl N-methyl-N-[2-[[4-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]benzoyl]amino]-4-pyridin-3-ylphenyl]carbamate
SMILESCN1CCN(CCNC(=O)c2ccc(C(=O)Nc3cc(-c4cccnc4)ccc3N(C)C(=O)OC(C)(C)C)cc2)CC1
InChIInChI=1S/C32H40N6O4/c1-32(2,3)42-31(41)37(5)28-13-12-25(26-7-6-14-33-22-26)21-27(28)35-30(40)24-10-8-23(9-11-24)29(39)34-15-16-38-19-17-36(4)18-20-38/h6-14,21-22H,15-20H2,1-5H3,(H,34,39)(H,35,40)
InChIKeyTUIKWXMAMBUPAL-UHFFFAOYSA-N
MW572.71 g/mol
LogP4.35
Rot. Bonds8

About tert-butyl N-methyl-N-[2-[[4-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]benzoyl]amino]-4-pyridin-3-ylphenyl]carbamate

tert-butyl N-methyl-N-[2-[[4-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]benzoyl]amino]-4-pyridin-3-ylphenyl]carbamate (PubChem CID 163983538) has the molecular formula C32H40N6O4 and a molecular weight of 572.71 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[2-[[4-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]benzoyl]amino]-4-pyridin-3-ylphenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[2-[[4-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]benzoyl]amino]-4-pyridin-3-ylphenyl]carbamate
PubChem CID163983538
Molecular FormulaC32H40N6O4
Molecular Weight572.71 g/mol
Exact Mass572.31
IUPAC Nametert-butyl N-methyl-N-[2-[[4-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]benzoyl]amino]-4-pyridin-3-ylphenyl]carbamate
SMILESCN1CCN(CCNC(=O)c2ccc(C(=O)Nc3cc(-c4cccnc4)ccc3N(C)C(=O)OC(C)(C)C)cc2)CC1
InChIInChI=1S/C32H40N6O4/c1-32(2,3)42-31(41)37(5)28-13-12-25(26-7-6-14-33-22-26)21-27(28)35-30(40)24-10-8-23(9-11-24)29(39)34-15-16-38-19-17-36(4)18-20-38/h6-14,21-22H,15-20H2,1-5H3,(H,34,39)(H,35,40)
InChIKeyTUIKWXMAMBUPAL-UHFFFAOYSA-N
XLogP4.35
TPSA107.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.71
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-methyl-N-[2-[[4-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]benzoyl]amino]-4-pyridin-3-ylphenyl]carbamate with MolForge

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Related Compounds

N-[4,5-dimethoxy-2-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]phenyl]pyridine-3-carboxamide
CID 118913487
N-[2-(4-methylpiperazin-1-yl)ethyl]-3-pyridin-3-yl-1,2,4-oxadiazole-5-carboxamide
CID 6625714
8-pyridin-3-yl-N-(2-pyrrolidin-1-ylethyl)-4,5-dihydro-3H-2-benzazepine-1-carboxamide
CID 123312853
4-(2-methylbutan-2-yl)-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide
CID 144530451
4-[6-(azepan-1-yl)-3-pyridinyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]benzamide
CID 53149949
3-amino-6-[4-[3-(4-methylpiperazin-1-yl)propylcarbamoyl]phenyl]-N-pyridin-3-ylpyrazine-2-carboxamide
CID 10277124
tert-butyl N-methyl-N-[6-pyridin-3-yl-2-(trifluoromethyl)-3-pyridinyl]carbamate
CID 130471261
tert-butyl 4-[2-(2H-benzotriazole-5-carbonylamino)ethyl]piperazine-1-carboxylate
CID 55990770
N-[4-[[(2R)-7-hydroxy-1,2,3,4-tetrahydronaphthalen-2-yl]-methylamino]butyl]-4-pyridin-3-ylbenzamide
CID 18396595
N-(2-hydroxyphenyl)-4-pyridin-3-ylbenzamide
CID 59672983
N-(3,3-dimethylbutyl)-3-pyridin-3-ylbenzamide
CID 21361607
4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 11361652

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[2-[[4-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]benzoyl]amino]-4-pyridin-3-ylphenyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[2-[[4-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]benzoyl]amino]-4-pyridin-3-ylphenyl]carbamate (CID 163983538) is tert-butyl N-methyl-N-[2-[[4-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]benzoyl]amino]-4-pyridin-3-ylphenyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[2-[[4-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]benzoyl]amino]-4-pyridin-3-ylphenyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[2-[[4-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]benzoyl]amino]-4-pyridin-3-ylphenyl]carbamate is CN1CCN(CCNC(=O)c2ccc(C(=O)Nc3cc(-c4cccnc4)ccc3N(C)C(=O)OC(C)(C)C)cc2)CC1.
What is the InChIKey of tert-butyl N-methyl-N-[2-[[4-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]benzoyl]amino]-4-pyridin-3-ylphenyl]carbamate?
The InChIKey is TUIKWXMAMBUPAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N6O4/c1-32(2,3)42-31(41)37(5)28-13-12-25(26-7-6-14-33-22-26)21-27(28)35-30(40)24-10-8-23(9-11-24)29(39)34-15-16-38-19-17-36(4)18-20-38/h6-14,21-22H,15-20H2,1-5H3,(H,34,39)(H,35,40).
What are the key properties of tert-butyl N-methyl-N-[2-[[4-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]benzoyl]amino]-4-pyridin-3-ylphenyl]carbamate?
tert-butyl N-methyl-N-[2-[[4-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]benzoyl]amino]-4-pyridin-3-ylphenyl]carbamate has a molecular weight of 572.71 g/mol, XLogP of 4.35, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[2-[[4-[2-(4-methylpiperazin-1-yl)ethylcarbamoyl]benzoyl]amino]-4-pyridin-3-ylphenyl]carbamate is sourced from PubChem (CID 163983538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).