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

C34H31N7O4 — CID 42625815

IUPACtert-butyl N-[2-[[4-[[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]benzoyl]amino]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccccc1NC(=O)c1ccc(C(=O)Nc2cccc(Nc3nccc(-c4cccnc4)n3)c2)cc1
InChIInChI=1S/C34H31N7O4/c1-34(2,3)45-33(44)41-29-12-5-4-11-28(29)39-31(43)23-15-13-22(14-16-23)30(42)37-25-9-6-10-26(20-25)38-32-36-19-17-27(40-32)24-8-7-18-35-21-24/h4-21H,1-3H3,(H,37,42)(H,39,43)(H,41,44)(H,36,38,40)
InChIKeyKFUJUTSYNNYEHF-UHFFFAOYSA-N
MW601.67 g/mol
LogP7.13
Rot. Bonds8

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

tert-butyl N-[2-[[4-[[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]benzoyl]amino]phenyl]carbamate (PubChem CID 42625815) has the molecular formula C34H31N7O4 and a molecular weight of 601.67 g/mol. Its IUPAC name is tert-butyl N-[2-[[4-[[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]benzoyl]amino]phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[4-[[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]benzoyl]amino]phenyl]carbamate
PubChem CID42625815
Molecular FormulaC34H31N7O4
Molecular Weight601.67 g/mol
Exact Mass601.24
IUPAC Nametert-butyl N-[2-[[4-[[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]benzoyl]amino]phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccccc1NC(=O)c1ccc(C(=O)Nc2cccc(Nc3nccc(-c4cccnc4)n3)c2)cc1
InChIInChI=1S/C34H31N7O4/c1-34(2,3)45-33(44)41-29-12-5-4-11-28(29)39-31(43)23-15-13-22(14-16-23)30(42)37-25-9-6-10-26(20-25)38-32-36-19-17-27(40-32)24-8-7-18-35-21-24/h4-21H,1-3H3,(H,37,42)(H,39,43)(H,41,44)(H,36,38,40)
InChIKeyKFUJUTSYNNYEHF-UHFFFAOYSA-N
XLogP7.13
TPSA147.23 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.67
LogP ≤ 57.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[2-[[4-[[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]benzoyl]amino]phenyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[2-[[4-[[4-chloro-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]methylcarbamoyl]benzoyl]amino]phenyl]carbamate
CID 68907109
4-fluoro-N-[4-methyl-2-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 177190729
4-[[2-methoxyethyl(methyl)amino]diazenyl]-N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 73348812
N-(3-chlorophenyl)-4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 71602992
4-bromo-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 177190731
N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(trifluoromethoxy)benzamide
CID 10298544
N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]naphthalene-2-carboxamide
CID 11625869
4-(2-anilinopyrimidin-4-yl)-N-phenylbenzamide
CID 10090314
4-[[4-(dimethylamino)-3-sulfanylbutanoyl]amino]-N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;ethane
CID 142362201
4-[[tert-butyl(diphenyl)silyl]oxymethyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 56849183
ethane;N-(3-methylphenyl)-4-pyridin-3-ylpyrimidin-2-amine
CID 90795343
N-[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]phenyl]benzamide;N-[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;N-[3-[(4-phenylpyrimidin-2-yl)amino]phenyl]benzamide;propane;bis(N-[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide)
CID 161040635

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[4-[[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]benzoyl]amino]phenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[4-[[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]benzoyl]amino]phenyl]carbamate (CID 42625815) is tert-butyl N-[2-[[4-[[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]benzoyl]amino]phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[4-[[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]benzoyl]amino]phenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[4-[[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]benzoyl]amino]phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccccc1NC(=O)c1ccc(C(=O)Nc2cccc(Nc3nccc(-c4cccnc4)n3)c2)cc1.
What is the InChIKey of tert-butyl N-[2-[[4-[[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]benzoyl]amino]phenyl]carbamate?
The InChIKey is KFUJUTSYNNYEHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31N7O4/c1-34(2,3)45-33(44)41-29-12-5-4-11-28(29)39-31(43)23-15-13-22(14-16-23)30(42)37-25-9-6-10-26(20-25)38-32-36-19-17-27(40-32)24-8-7-18-35-21-24/h4-21H,1-3H3,(H,37,42)(H,39,43)(H,41,44)(H,36,38,40).
What are the key properties of tert-butyl N-[2-[[4-[[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]benzoyl]amino]phenyl]carbamate?
tert-butyl N-[2-[[4-[[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]benzoyl]amino]phenyl]carbamate has a molecular weight of 601.67 g/mol, XLogP of 7.13, 8 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-[[3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]benzoyl]amino]phenyl]carbamate is sourced from PubChem (CID 42625815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).