tert-butyl N-[2-[[2-[4-[(4-phenylphenyl)carbamoyl]piperazin-1-yl]pyrimidine-5-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate

C37H37N7O4S — CID 59736721

IUPACtert-butyl N-[2-[[2-[4-[(4-phenylphenyl)carbamoyl]piperazin-1-yl]pyrimidine-5-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1NC(=O)c1cnc(N2CCN(C(=O)Nc3ccc(-c4ccccc4)cc3)CC2)nc1
InChIInChI=1S/C37H37N7O4S/c1-37(2,3)48-36(47)42-30-16-13-27(32-10-7-21-49-32)22-31(30)41-33(45)28-23-38-34(39-24-28)43-17-19-44(20-18-43)35(46)40-29-14-11-26(12-15-29)25-8-5-4-6-9-25/h4-16,21-24H,17-20H2,1-3H3,(H,40,46)(H,41,45)(H,42,47)
InChIKeyUTGSPEWYJUODKE-UHFFFAOYSA-N
MW675.82 g/mol
LogP7.83
Rot. Bonds7

About tert-butyl N-[2-[[2-[4-[(4-phenylphenyl)carbamoyl]piperazin-1-yl]pyrimidine-5-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate

tert-butyl N-[2-[[2-[4-[(4-phenylphenyl)carbamoyl]piperazin-1-yl]pyrimidine-5-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate (PubChem CID 59736721) has the molecular formula C37H37N7O4S and a molecular weight of 675.82 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-[4-[(4-phenylphenyl)carbamoyl]piperazin-1-yl]pyrimidine-5-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-[4-[(4-phenylphenyl)carbamoyl]piperazin-1-yl]pyrimidine-5-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate
PubChem CID59736721
Molecular FormulaC37H37N7O4S
Molecular Weight675.82 g/mol
Exact Mass675.26
IUPAC Nametert-butyl N-[2-[[2-[4-[(4-phenylphenyl)carbamoyl]piperazin-1-yl]pyrimidine-5-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1NC(=O)c1cnc(N2CCN(C(=O)Nc3ccc(-c4ccccc4)cc3)CC2)nc1
InChIInChI=1S/C37H37N7O4S/c1-37(2,3)48-36(47)42-30-16-13-27(32-10-7-21-49-32)22-31(30)41-33(45)28-23-38-34(39-24-28)43-17-19-44(20-18-43)35(46)40-29-14-11-26(12-15-29)25-8-5-4-6-9-25/h4-16,21-24H,17-20H2,1-3H3,(H,40,46)(H,41,45)(H,42,47)
InChIKeyUTGSPEWYJUODKE-UHFFFAOYSA-N
XLogP7.83
TPSA128.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.82
LogP ≤ 57.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[2-[[2-[4-[(4-phenylphenyl)carbamoyl]piperazin-1-yl]pyrimidine-5-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-[4-[(4-phenylphenyl)carbamoyl]piperazin-1-yl]pyrimidine-5-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[2-[4-[(4-phenylphenyl)carbamoyl]piperazin-1-yl]pyrimidine-5-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate (CID 59736721) is tert-butyl N-[2-[[2-[4-[(4-phenylphenyl)carbamoyl]piperazin-1-yl]pyrimidine-5-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[2-[4-[(4-phenylphenyl)carbamoyl]piperazin-1-yl]pyrimidine-5-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[2-[4-[(4-phenylphenyl)carbamoyl]piperazin-1-yl]pyrimidine-5-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(-c2cccs2)cc1NC(=O)c1cnc(N2CCN(C(=O)Nc3ccc(-c4ccccc4)cc3)CC2)nc1.
What is the InChIKey of tert-butyl N-[2-[[2-[4-[(4-phenylphenyl)carbamoyl]piperazin-1-yl]pyrimidine-5-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate?
The InChIKey is UTGSPEWYJUODKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H37N7O4S/c1-37(2,3)48-36(47)42-30-16-13-27(32-10-7-21-49-32)22-31(30)41-33(45)28-23-38-34(39-24-28)43-17-19-44(20-18-43)35(46)40-29-14-11-26(12-15-29)25-8-5-4-6-9-25/h4-16,21-24H,17-20H2,1-3H3,(H,40,46)(H,41,45)(H,42,47).
What are the key properties of tert-butyl N-[2-[[2-[4-[(4-phenylphenyl)carbamoyl]piperazin-1-yl]pyrimidine-5-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate?
tert-butyl N-[2-[[2-[4-[(4-phenylphenyl)carbamoyl]piperazin-1-yl]pyrimidine-5-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate has a molecular weight of 675.82 g/mol, XLogP of 7.83, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[2-[4-[(4-phenylphenyl)carbamoyl]piperazin-1-yl]pyrimidine-5-carbonyl]amino]-4-thiophen-2-ylphenyl]carbamate is sourced from PubChem (CID 59736721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).