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

C27H34N8O2S — CID 121341036

IUPACN-(2-amino-5-thiophen-2-ylphenyl)-2-[[4-methyl-1-(4-methylpiperazine-1-carbonyl)piperidin-4-yl]amino]pyrimidine-5-carboxamide
SMILESCN1CCN(C(=O)N2CCC(C)(Nc3ncc(C(=O)Nc4cc(-c5cccs5)ccc4N)cn3)CC2)CC1
InChIInChI=1S/C27H34N8O2S/c1-27(7-9-34(10-8-27)26(37)35-13-11-33(2)12-14-35)32-25-29-17-20(18-30-25)24(36)31-22-16-19(5-6-21(22)28)23-4-3-15-38-23/h3-6,15-18H,7-14,28H2,1-2H3,(H,31,36)(H,29,30,32)
InChIKeyGJWLHBFJISQVTA-UHFFFAOYSA-N
MW534.69 g/mol
LogP3.67
Rot. Bonds5

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

N-(2-amino-5-thiophen-2-ylphenyl)-2-[[4-methyl-1-(4-methylpiperazine-1-carbonyl)piperidin-4-yl]amino]pyrimidine-5-carboxamide (PubChem CID 121341036) has the molecular formula C27H34N8O2S and a molecular weight of 534.69 g/mol. Its IUPAC name is N-(2-amino-5-thiophen-2-ylphenyl)-2-[[4-methyl-1-(4-methylpiperazine-1-carbonyl)piperidin-4-yl]amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(2-amino-5-thiophen-2-ylphenyl)-2-[[4-methyl-1-(4-methylpiperazine-1-carbonyl)piperidin-4-yl]amino]pyrimidine-5-carboxamide
PubChem CID121341036
Molecular FormulaC27H34N8O2S
Molecular Weight534.69 g/mol
Exact Mass534.25
IUPAC NameN-(2-amino-5-thiophen-2-ylphenyl)-2-[[4-methyl-1-(4-methylpiperazine-1-carbonyl)piperidin-4-yl]amino]pyrimidine-5-carboxamide
SMILESCN1CCN(C(=O)N2CCC(C)(Nc3ncc(C(=O)Nc4cc(-c5cccs5)ccc4N)cn3)CC2)CC1
InChIInChI=1S/C27H34N8O2S/c1-27(7-9-34(10-8-27)26(37)35-13-11-33(2)12-14-35)32-25-29-17-20(18-30-25)24(36)31-22-16-19(5-6-21(22)28)23-4-3-15-38-23/h3-6,15-18H,7-14,28H2,1-2H3,(H,31,36)(H,29,30,32)
InChIKeyGJWLHBFJISQVTA-UHFFFAOYSA-N
XLogP3.67
TPSA119.72 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.69
LogP ≤ 53.67
H-Bond Donors ≤ 53
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-methyl-1-(4-methylpiperazine-1-carbonyl)piperidin-4-yl]amino]pyrimidine-5-carboxamide?
The IUPAC name of N-(2-amino-5-thiophen-2-ylphenyl)-2-[[4-methyl-1-(4-methylpiperazine-1-carbonyl)piperidin-4-yl]amino]pyrimidine-5-carboxamide (CID 121341036) is N-(2-amino-5-thiophen-2-ylphenyl)-2-[[4-methyl-1-(4-methylpiperazine-1-carbonyl)piperidin-4-yl]amino]pyrimidine-5-carboxamide.
What is the SMILES notation for N-(2-amino-5-thiophen-2-ylphenyl)-2-[[4-methyl-1-(4-methylpiperazine-1-carbonyl)piperidin-4-yl]amino]pyrimidine-5-carboxamide?
The canonical SMILES for N-(2-amino-5-thiophen-2-ylphenyl)-2-[[4-methyl-1-(4-methylpiperazine-1-carbonyl)piperidin-4-yl]amino]pyrimidine-5-carboxamide is CN1CCN(C(=O)N2CCC(C)(Nc3ncc(C(=O)Nc4cc(-c5cccs5)ccc4N)cn3)CC2)CC1.
What is the InChIKey of N-(2-amino-5-thiophen-2-ylphenyl)-2-[[4-methyl-1-(4-methylpiperazine-1-carbonyl)piperidin-4-yl]amino]pyrimidine-5-carboxamide?
The InChIKey is GJWLHBFJISQVTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N8O2S/c1-27(7-9-34(10-8-27)26(37)35-13-11-33(2)12-14-35)32-25-29-17-20(18-30-25)24(36)31-22-16-19(5-6-21(22)28)23-4-3-15-38-23/h3-6,15-18H,7-14,28H2,1-2H3,(H,31,36)(H,29,30,32).
What are the key properties of N-(2-amino-5-thiophen-2-ylphenyl)-2-[[4-methyl-1-(4-methylpiperazine-1-carbonyl)piperidin-4-yl]amino]pyrimidine-5-carboxamide?
N-(2-amino-5-thiophen-2-ylphenyl)-2-[[4-methyl-1-(4-methylpiperazine-1-carbonyl)piperidin-4-yl]amino]pyrimidine-5-carboxamide has a molecular weight of 534.69 g/mol, XLogP of 3.67, 5 rotatable bonds, 3 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-methyl-1-(4-methylpiperazine-1-carbonyl)piperidin-4-yl]amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 121341036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).