N-(2-amino-5-thiophen-2-ylphenyl)-2-[4-[(4-phenylphenyl)carbamoyl]piperazin-1-yl]pyrimidine-5-carboxamide

C32H29N7O2S — CID 59736655

IUPACN-(2-amino-5-thiophen-2-ylphenyl)-2-[4-[(4-phenylphenyl)carbamoyl]piperazin-1-yl]pyrimidine-5-carboxamide
SMILESNc1ccc(-c2cccs2)cc1NC(=O)c1cnc(N2CCN(C(=O)Nc3ccc(-c4ccccc4)cc3)CC2)nc1
InChIInChI=1S/C32H29N7O2S/c33-27-13-10-24(29-7-4-18-42-29)19-28(27)37-30(40)25-20-34-31(35-21-25)38-14-16-39(17-15-38)32(41)36-26-11-8-23(9-12-26)22-5-2-1-3-6-22/h1-13,18-21H,14-17,33H2,(H,36,41)(H,37,40)
InChIKeyPEAHIWNSVSZDHW-UHFFFAOYSA-N
MW575.70 g/mol
LogP6.06
Rot. Bonds6

About N-(2-amino-5-thiophen-2-ylphenyl)-2-[4-[(4-phenylphenyl)carbamoyl]piperazin-1-yl]pyrimidine-5-carboxamide

N-(2-amino-5-thiophen-2-ylphenyl)-2-[4-[(4-phenylphenyl)carbamoyl]piperazin-1-yl]pyrimidine-5-carboxamide (PubChem CID 59736655) has the molecular formula C32H29N7O2S and a molecular weight of 575.70 g/mol. Its IUPAC name is N-(2-amino-5-thiophen-2-ylphenyl)-2-[4-[(4-phenylphenyl)carbamoyl]piperazin-1-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(2-amino-5-thiophen-2-ylphenyl)-2-[4-[(4-phenylphenyl)carbamoyl]piperazin-1-yl]pyrimidine-5-carboxamide
PubChem CID59736655
Molecular FormulaC32H29N7O2S
Molecular Weight575.70 g/mol
Exact Mass575.21
IUPAC NameN-(2-amino-5-thiophen-2-ylphenyl)-2-[4-[(4-phenylphenyl)carbamoyl]piperazin-1-yl]pyrimidine-5-carboxamide
SMILESNc1ccc(-c2cccs2)cc1NC(=O)c1cnc(N2CCN(C(=O)Nc3ccc(-c4ccccc4)cc3)CC2)nc1
InChIInChI=1S/C32H29N7O2S/c33-27-13-10-24(29-7-4-18-42-29)19-28(27)37-30(40)25-20-34-31(35-21-25)38-14-16-39(17-15-38)32(41)36-26-11-8-23(9-12-26)22-5-2-1-3-6-22/h1-13,18-21H,14-17,33H2,(H,36,41)(H,37,40)
InChIKeyPEAHIWNSVSZDHW-UHFFFAOYSA-N
XLogP6.06
TPSA116.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.70
LogP ≤ 56.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[(4-phenylphenyl)carbamoyl]piperazin-1-yl]pyrimidine-5-carboxamide?
The IUPAC name of N-(2-amino-5-thiophen-2-ylphenyl)-2-[4-[(4-phenylphenyl)carbamoyl]piperazin-1-yl]pyrimidine-5-carboxamide (CID 59736655) is N-(2-amino-5-thiophen-2-ylphenyl)-2-[4-[(4-phenylphenyl)carbamoyl]piperazin-1-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for N-(2-amino-5-thiophen-2-ylphenyl)-2-[4-[(4-phenylphenyl)carbamoyl]piperazin-1-yl]pyrimidine-5-carboxamide?
The canonical SMILES for N-(2-amino-5-thiophen-2-ylphenyl)-2-[4-[(4-phenylphenyl)carbamoyl]piperazin-1-yl]pyrimidine-5-carboxamide is Nc1ccc(-c2cccs2)cc1NC(=O)c1cnc(N2CCN(C(=O)Nc3ccc(-c4ccccc4)cc3)CC2)nc1.
What is the InChIKey of N-(2-amino-5-thiophen-2-ylphenyl)-2-[4-[(4-phenylphenyl)carbamoyl]piperazin-1-yl]pyrimidine-5-carboxamide?
The InChIKey is PEAHIWNSVSZDHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N7O2S/c33-27-13-10-24(29-7-4-18-42-29)19-28(27)37-30(40)25-20-34-31(35-21-25)38-14-16-39(17-15-38)32(41)36-26-11-8-23(9-12-26)22-5-2-1-3-6-22/h1-13,18-21H,14-17,33H2,(H,36,41)(H,37,40).
What are the key properties of N-(2-amino-5-thiophen-2-ylphenyl)-2-[4-[(4-phenylphenyl)carbamoyl]piperazin-1-yl]pyrimidine-5-carboxamide?
N-(2-amino-5-thiophen-2-ylphenyl)-2-[4-[(4-phenylphenyl)carbamoyl]piperazin-1-yl]pyrimidine-5-carboxamide has a molecular weight of 575.70 g/mol, XLogP of 6.06, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-5-thiophen-2-ylphenyl)-2-[4-[(4-phenylphenyl)carbamoyl]piperazin-1-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 59736655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).