N-(2-amino-5-thiophen-2-ylphenyl)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidine-5-carboxamide

C29H26N6O3S2 — CID 59736731

IUPACN-(2-amino-5-thiophen-2-ylphenyl)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidine-5-carboxamide
SMILESNc1ccc(-c2cccs2)cc1NC(=O)c1cnc(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)nc1
InChIInChI=1S/C29H26N6O3S2/c30-25-10-8-22(27-6-3-15-39-27)17-26(25)33-28(36)23-18-31-29(32-19-23)34-11-13-35(14-12-34)40(37,38)24-9-7-20-4-1-2-5-21(20)16-24/h1-10,15-19H,11-14,30H2,(H,33,36)
InChIKeyKWQNLXBLMDZHBN-UHFFFAOYSA-N
MW570.70 g/mol
LogP4.70
Rot. Bonds6

About N-(2-amino-5-thiophen-2-ylphenyl)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidine-5-carboxamide

N-(2-amino-5-thiophen-2-ylphenyl)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidine-5-carboxamide (PubChem CID 59736731) has the molecular formula C29H26N6O3S2 and a molecular weight of 570.70 g/mol. Its IUPAC name is N-(2-amino-5-thiophen-2-ylphenyl)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(2-amino-5-thiophen-2-ylphenyl)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidine-5-carboxamide
PubChem CID59736731
Molecular FormulaC29H26N6O3S2
Molecular Weight570.70 g/mol
Exact Mass570.15
IUPAC NameN-(2-amino-5-thiophen-2-ylphenyl)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidine-5-carboxamide
SMILESNc1ccc(-c2cccs2)cc1NC(=O)c1cnc(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)nc1
InChIInChI=1S/C29H26N6O3S2/c30-25-10-8-22(27-6-3-15-39-27)17-26(25)33-28(36)23-18-31-29(32-19-23)34-11-13-35(14-12-34)40(37,38)24-9-7-20-4-1-2-5-21(20)16-24/h1-10,15-19H,11-14,30H2,(H,33,36)
InChIKeyKWQNLXBLMDZHBN-UHFFFAOYSA-N
XLogP4.70
TPSA121.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.70
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-amino-5-thiophen-2-ylphenyl)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidine-5-carboxamide?
The IUPAC name of N-(2-amino-5-thiophen-2-ylphenyl)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidine-5-carboxamide (CID 59736731) is N-(2-amino-5-thiophen-2-ylphenyl)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidine-5-carboxamide.
What is the SMILES notation for N-(2-amino-5-thiophen-2-ylphenyl)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidine-5-carboxamide?
The canonical SMILES for N-(2-amino-5-thiophen-2-ylphenyl)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidine-5-carboxamide is Nc1ccc(-c2cccs2)cc1NC(=O)c1cnc(N2CCN(S(=O)(=O)c3ccc4ccccc4c3)CC2)nc1.
What is the InChIKey of N-(2-amino-5-thiophen-2-ylphenyl)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidine-5-carboxamide?
The InChIKey is KWQNLXBLMDZHBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N6O3S2/c30-25-10-8-22(27-6-3-15-39-27)17-26(25)33-28(36)23-18-31-29(32-19-23)34-11-13-35(14-12-34)40(37,38)24-9-7-20-4-1-2-5-21(20)16-24/h1-10,15-19H,11-14,30H2,(H,33,36).
What are the key properties of N-(2-amino-5-thiophen-2-ylphenyl)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidine-5-carboxamide?
N-(2-amino-5-thiophen-2-ylphenyl)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidine-5-carboxamide has a molecular weight of 570.70 g/mol, XLogP of 4.70, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-5-thiophen-2-ylphenyl)-2-(4-naphthalen-2-ylsulfonylpiperazin-1-yl)pyrimidine-5-carboxamide is sourced from PubChem (CID 59736731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).