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

C27H28N6OS — CID 121405102

IUPACN-(2-amino-5-thiophen-2-ylphenyl)-2-[(1-methyl-4-phenylpiperidin-4-yl)amino]pyrimidine-5-carboxamide
SMILESCN1CCC(Nc2ncc(C(=O)Nc3cc(-c4cccs4)ccc3N)cn2)(c2ccccc2)CC1
InChIInChI=1S/C27H28N6OS/c1-33-13-11-27(12-14-33,21-6-3-2-4-7-21)32-26-29-17-20(18-30-26)25(34)31-23-16-19(9-10-22(23)28)24-8-5-15-35-24/h2-10,15-18H,11-14,28H2,1H3,(H,31,34)(H,29,30,32)
InChIKeyZXCKULCKJBPEKZ-UHFFFAOYSA-N
MW484.63 g/mol
LogP5.07
Rot. Bonds6

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

N-(2-amino-5-thiophen-2-ylphenyl)-2-[(1-methyl-4-phenylpiperidin-4-yl)amino]pyrimidine-5-carboxamide (PubChem CID 121405102) has the molecular formula C27H28N6OS and a molecular weight of 484.63 g/mol. Its IUPAC name is N-(2-amino-5-thiophen-2-ylphenyl)-2-[(1-methyl-4-phenylpiperidin-4-yl)amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(2-amino-5-thiophen-2-ylphenyl)-2-[(1-methyl-4-phenylpiperidin-4-yl)amino]pyrimidine-5-carboxamide
PubChem CID121405102
Molecular FormulaC27H28N6OS
Molecular Weight484.63 g/mol
Exact Mass484.20
IUPAC NameN-(2-amino-5-thiophen-2-ylphenyl)-2-[(1-methyl-4-phenylpiperidin-4-yl)amino]pyrimidine-5-carboxamide
SMILESCN1CCC(Nc2ncc(C(=O)Nc3cc(-c4cccs4)ccc3N)cn2)(c2ccccc2)CC1
InChIInChI=1S/C27H28N6OS/c1-33-13-11-27(12-14-33,21-6-3-2-4-7-21)32-26-29-17-20(18-30-26)25(34)31-23-16-19(9-10-22(23)28)24-8-5-15-35-24/h2-10,15-18H,11-14,28H2,1H3,(H,31,34)(H,29,30,32)
InChIKeyZXCKULCKJBPEKZ-UHFFFAOYSA-N
XLogP5.07
TPSA96.17 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.63
LogP ≤ 55.07
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-methyl-4-phenylpiperidin-4-yl)amino]pyrimidine-5-carboxamide?
The IUPAC name of N-(2-amino-5-thiophen-2-ylphenyl)-2-[(1-methyl-4-phenylpiperidin-4-yl)amino]pyrimidine-5-carboxamide (CID 121405102) is N-(2-amino-5-thiophen-2-ylphenyl)-2-[(1-methyl-4-phenylpiperidin-4-yl)amino]pyrimidine-5-carboxamide.
What is the SMILES notation for N-(2-amino-5-thiophen-2-ylphenyl)-2-[(1-methyl-4-phenylpiperidin-4-yl)amino]pyrimidine-5-carboxamide?
The canonical SMILES for N-(2-amino-5-thiophen-2-ylphenyl)-2-[(1-methyl-4-phenylpiperidin-4-yl)amino]pyrimidine-5-carboxamide is CN1CCC(Nc2ncc(C(=O)Nc3cc(-c4cccs4)ccc3N)cn2)(c2ccccc2)CC1.
What is the InChIKey of N-(2-amino-5-thiophen-2-ylphenyl)-2-[(1-methyl-4-phenylpiperidin-4-yl)amino]pyrimidine-5-carboxamide?
The InChIKey is ZXCKULCKJBPEKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6OS/c1-33-13-11-27(12-14-33,21-6-3-2-4-7-21)32-26-29-17-20(18-30-26)25(34)31-23-16-19(9-10-22(23)28)24-8-5-15-35-24/h2-10,15-18H,11-14,28H2,1H3,(H,31,34)(H,29,30,32).
What are the key properties of N-(2-amino-5-thiophen-2-ylphenyl)-2-[(1-methyl-4-phenylpiperidin-4-yl)amino]pyrimidine-5-carboxamide?
N-(2-amino-5-thiophen-2-ylphenyl)-2-[(1-methyl-4-phenylpiperidin-4-yl)amino]pyrimidine-5-carboxamide has a molecular weight of 484.63 g/mol, XLogP of 5.07, 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-methyl-4-phenylpiperidin-4-yl)amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 121405102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).