tert-butyl N-[2-[[4-[[4-chloro-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]methylcarbamoyl]benzoyl]amino]phenyl]carbamate

C35H32ClN7O4 — CID 68907109

IUPACtert-butyl N-[2-[[4-[[4-chloro-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]methylcarbamoyl]benzoyl]amino]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccccc1NC(=O)c1ccc(C(=O)NCc2ccc(Cl)c(Nc3nccc(-c4cccnc4)n3)c2)cc1
InChIInChI=1S/C35H32ClN7O4/c1-35(2,3)47-34(46)43-29-9-5-4-8-28(29)40-32(45)24-13-11-23(12-14-24)31(44)39-20-22-10-15-26(36)30(19-22)42-33-38-18-16-27(41-33)25-7-6-17-37-21-25/h4-19,21H,20H2,1-3H3,(H,39,44)(H,40,45)(H,43,46)(H,38,41,42)
InChIKeyPBXNSYARZBGNCB-UHFFFAOYSA-N
MW650.14 g/mol
LogP7.46
Rot. Bonds9

About tert-butyl N-[2-[[4-[[4-chloro-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]methylcarbamoyl]benzoyl]amino]phenyl]carbamate

tert-butyl N-[2-[[4-[[4-chloro-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]methylcarbamoyl]benzoyl]amino]phenyl]carbamate (PubChem CID 68907109) has the molecular formula C35H32ClN7O4 and a molecular weight of 650.14 g/mol. Its IUPAC name is tert-butyl N-[2-[[4-[[4-chloro-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]methylcarbamoyl]benzoyl]amino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[4-[[4-chloro-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]methylcarbamoyl]benzoyl]amino]phenyl]carbamate
PubChem CID68907109
Molecular FormulaC35H32ClN7O4
Molecular Weight650.14 g/mol
Exact Mass649.22
IUPAC Nametert-butyl N-[2-[[4-[[4-chloro-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]methylcarbamoyl]benzoyl]amino]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccccc1NC(=O)c1ccc(C(=O)NCc2ccc(Cl)c(Nc3nccc(-c4cccnc4)n3)c2)cc1
InChIInChI=1S/C35H32ClN7O4/c1-35(2,3)47-34(46)43-29-9-5-4-8-28(29)40-32(45)24-13-11-23(12-14-24)31(44)39-20-22-10-15-26(36)30(19-22)42-33-38-18-16-27(41-33)25-7-6-17-37-21-25/h4-19,21H,20H2,1-3H3,(H,39,44)(H,40,45)(H,43,46)(H,38,41,42)
InChIKeyPBXNSYARZBGNCB-UHFFFAOYSA-N
XLogP7.46
TPSA147.23 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.14
LogP ≤ 57.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[2-[[4-[[4-chloro-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]methylcarbamoyl]benzoyl]amino]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

tert-butyl N-[2-[[4-[[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]benzoyl]amino]phenyl]carbamate
CID 42625815
4-chloro-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzohydrazide
CID 173130052
[4-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]carbamoyl]phenyl]methyl N-(pyridin-3-ylmethyl)carbamate
CID 22668191
N-(2-aminophenyl)-4-[[(4-pyridin-3-ylpyrimidin-2-yl)amino]methyl]benzamide;methane;pyridin-3-ylmethyl N-[[4-[(2-aminophenyl)carbamoyl]phenyl]methyl]carbamate
CID 160960136
4-fluoro-N-[4-methyl-2-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 177190729
tert-butyl N-[2-[[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]phenyl]carbamate
CID 58930614
4-[[tert-butyl(diphenyl)silyl]oxymethyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 56849183
methyl 4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]methyl]benzoate
CID 42625734
4-methyl-N-[3-(2-methylanilino)propyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 67214275
N-(4-chlorophenyl)-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 11281472
tert-butyl N-[2-[[4-[[(2-pyridin-3-ylacetyl)amino]methyl]benzoyl]amino]-4-thiophen-2-ylphenyl]carbamate
CID 59627341
tert-butyl N-[2-[[4-[[(2,2,2-trifluoroacetyl)amino]methyl]benzoyl]amino]phenyl]carbamate;ethane
CID 176715043

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[4-[[4-chloro-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]methylcarbamoyl]benzoyl]amino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[4-[[4-chloro-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]methylcarbamoyl]benzoyl]amino]phenyl]carbamate (CID 68907109) is tert-butyl N-[2-[[4-[[4-chloro-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]methylcarbamoyl]benzoyl]amino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[4-[[4-chloro-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]methylcarbamoyl]benzoyl]amino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[4-[[4-chloro-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]methylcarbamoyl]benzoyl]amino]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccccc1NC(=O)c1ccc(C(=O)NCc2ccc(Cl)c(Nc3nccc(-c4cccnc4)n3)c2)cc1.
What is the InChIKey of tert-butyl N-[2-[[4-[[4-chloro-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]methylcarbamoyl]benzoyl]amino]phenyl]carbamate?
The InChIKey is PBXNSYARZBGNCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32ClN7O4/c1-35(2,3)47-34(46)43-29-9-5-4-8-28(29)40-32(45)24-13-11-23(12-14-24)31(44)39-20-22-10-15-26(36)30(19-22)42-33-38-18-16-27(41-33)25-7-6-17-37-21-25/h4-19,21H,20H2,1-3H3,(H,39,44)(H,40,45)(H,43,46)(H,38,41,42).
What are the key properties of tert-butyl N-[2-[[4-[[4-chloro-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]methylcarbamoyl]benzoyl]amino]phenyl]carbamate?
tert-butyl N-[2-[[4-[[4-chloro-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]methylcarbamoyl]benzoyl]amino]phenyl]carbamate has a molecular weight of 650.14 g/mol, XLogP of 7.46, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[4-[[4-chloro-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]methylcarbamoyl]benzoyl]amino]phenyl]carbamate is sourced from PubChem (CID 68907109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).