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

C26H26N6OS — CID 121405122

IUPACN-(2-amino-5-thiophen-2-ylphenyl)-2-[(1-phenylpiperidin-4-yl)amino]pyrimidine-5-carboxamide
SMILESNc1ccc(-c2cccs2)cc1NC(=O)c1cnc(NC2CCN(c3ccccc3)CC2)nc1
InChIInChI=1S/C26H26N6OS/c27-22-9-8-18(24-7-4-14-34-24)15-23(22)31-25(33)19-16-28-26(29-17-19)30-20-10-12-32(13-11-20)21-5-2-1-3-6-21/h1-9,14-17,20H,10-13,27H2,(H,31,33)(H,28,29,30)
InChIKeyOOTIAXHAXWKZSL-UHFFFAOYSA-N
MW470.60 g/mol
LogP5.12
Rot. Bonds6

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

N-(2-amino-5-thiophen-2-ylphenyl)-2-[(1-phenylpiperidin-4-yl)amino]pyrimidine-5-carboxamide (PubChem CID 121405122) has the molecular formula C26H26N6OS and a molecular weight of 470.60 g/mol. Its IUPAC name is N-(2-amino-5-thiophen-2-ylphenyl)-2-[(1-phenylpiperidin-4-yl)amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(2-amino-5-thiophen-2-ylphenyl)-2-[(1-phenylpiperidin-4-yl)amino]pyrimidine-5-carboxamide
PubChem CID121405122
Molecular FormulaC26H26N6OS
Molecular Weight470.60 g/mol
Exact Mass470.19
IUPAC NameN-(2-amino-5-thiophen-2-ylphenyl)-2-[(1-phenylpiperidin-4-yl)amino]pyrimidine-5-carboxamide
SMILESNc1ccc(-c2cccs2)cc1NC(=O)c1cnc(NC2CCN(c3ccccc3)CC2)nc1
InChIInChI=1S/C26H26N6OS/c27-22-9-8-18(24-7-4-14-34-24)15-23(22)31-25(33)19-16-28-26(29-17-19)30-20-10-12-32(13-11-20)21-5-2-1-3-6-21/h1-9,14-17,20H,10-13,27H2,(H,31,33)(H,28,29,30)
InChIKeyOOTIAXHAXWKZSL-UHFFFAOYSA-N
XLogP5.12
TPSA96.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.60
LogP ≤ 55.12
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-[(1-phenylpiperidin-4-yl)amino]pyrimidine-5-carboxamide?
The IUPAC name of N-(2-amino-5-thiophen-2-ylphenyl)-2-[(1-phenylpiperidin-4-yl)amino]pyrimidine-5-carboxamide (CID 121405122) is N-(2-amino-5-thiophen-2-ylphenyl)-2-[(1-phenylpiperidin-4-yl)amino]pyrimidine-5-carboxamide.
What is the SMILES notation for N-(2-amino-5-thiophen-2-ylphenyl)-2-[(1-phenylpiperidin-4-yl)amino]pyrimidine-5-carboxamide?
The canonical SMILES for N-(2-amino-5-thiophen-2-ylphenyl)-2-[(1-phenylpiperidin-4-yl)amino]pyrimidine-5-carboxamide is Nc1ccc(-c2cccs2)cc1NC(=O)c1cnc(NC2CCN(c3ccccc3)CC2)nc1.
What is the InChIKey of N-(2-amino-5-thiophen-2-ylphenyl)-2-[(1-phenylpiperidin-4-yl)amino]pyrimidine-5-carboxamide?
The InChIKey is OOTIAXHAXWKZSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6OS/c27-22-9-8-18(24-7-4-14-34-24)15-23(22)31-25(33)19-16-28-26(29-17-19)30-20-10-12-32(13-11-20)21-5-2-1-3-6-21/h1-9,14-17,20H,10-13,27H2,(H,31,33)(H,28,29,30).
What are the key properties of N-(2-amino-5-thiophen-2-ylphenyl)-2-[(1-phenylpiperidin-4-yl)amino]pyrimidine-5-carboxamide?
N-(2-amino-5-thiophen-2-ylphenyl)-2-[(1-phenylpiperidin-4-yl)amino]pyrimidine-5-carboxamide has a molecular weight of 470.60 g/mol, XLogP of 5.12, 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-[(1-phenylpiperidin-4-yl)amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 121405122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).