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

C26H32N8O2S — CID 121341042

IUPACN-(2-amino-5-thiophen-2-ylphenyl)-2-[[4-methyl-1-(piperazine-1-carbonyl)piperidin-4-yl]amino]pyrimidine-5-carboxamide
SMILESCC1(Nc2ncc(C(=O)Nc3cc(-c4cccs4)ccc3N)cn2)CCN(C(=O)N2CCNCC2)CC1
InChIInChI=1S/C26H32N8O2S/c1-26(6-10-33(11-7-26)25(36)34-12-8-28-9-13-34)32-24-29-16-19(17-30-24)23(35)31-21-15-18(4-5-20(21)27)22-3-2-14-37-22/h2-5,14-17,28H,6-13,27H2,1H3,(H,31,35)(H,29,30,32)
InChIKeyIQFBYTVPXRTFAN-UHFFFAOYSA-N
MW520.66 g/mol
LogP3.33
Rot. Bonds5

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

N-(2-amino-5-thiophen-2-ylphenyl)-2-[[4-methyl-1-(piperazine-1-carbonyl)piperidin-4-yl]amino]pyrimidine-5-carboxamide (PubChem CID 121341042) has the molecular formula C26H32N8O2S and a molecular weight of 520.66 g/mol. Its IUPAC name is N-(2-amino-5-thiophen-2-ylphenyl)-2-[[4-methyl-1-(piperazine-1-carbonyl)piperidin-4-yl]amino]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-(2-amino-5-thiophen-2-ylphenyl)-2-[[4-methyl-1-(piperazine-1-carbonyl)piperidin-4-yl]amino]pyrimidine-5-carboxamide
PubChem CID121341042
Molecular FormulaC26H32N8O2S
Molecular Weight520.66 g/mol
Exact Mass520.24
IUPAC NameN-(2-amino-5-thiophen-2-ylphenyl)-2-[[4-methyl-1-(piperazine-1-carbonyl)piperidin-4-yl]amino]pyrimidine-5-carboxamide
SMILESCC1(Nc2ncc(C(=O)Nc3cc(-c4cccs4)ccc3N)cn2)CCN(C(=O)N2CCNCC2)CC1
InChIInChI=1S/C26H32N8O2S/c1-26(6-10-33(11-7-26)25(36)34-12-8-28-9-13-34)32-24-29-16-19(17-30-24)23(35)31-21-15-18(4-5-20(21)27)22-3-2-14-37-22/h2-5,14-17,28H,6-13,27H2,1H3,(H,31,35)(H,29,30,32)
InChIKeyIQFBYTVPXRTFAN-UHFFFAOYSA-N
XLogP3.33
TPSA128.51 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.66
LogP ≤ 53.33
H-Bond Donors ≤ 54
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-(piperazine-1-carbonyl)piperidin-4-yl]amino]pyrimidine-5-carboxamide?
The IUPAC name of N-(2-amino-5-thiophen-2-ylphenyl)-2-[[4-methyl-1-(piperazine-1-carbonyl)piperidin-4-yl]amino]pyrimidine-5-carboxamide (CID 121341042) is N-(2-amino-5-thiophen-2-ylphenyl)-2-[[4-methyl-1-(piperazine-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-(piperazine-1-carbonyl)piperidin-4-yl]amino]pyrimidine-5-carboxamide?
The canonical SMILES for N-(2-amino-5-thiophen-2-ylphenyl)-2-[[4-methyl-1-(piperazine-1-carbonyl)piperidin-4-yl]amino]pyrimidine-5-carboxamide is CC1(Nc2ncc(C(=O)Nc3cc(-c4cccs4)ccc3N)cn2)CCN(C(=O)N2CCNCC2)CC1.
What is the InChIKey of N-(2-amino-5-thiophen-2-ylphenyl)-2-[[4-methyl-1-(piperazine-1-carbonyl)piperidin-4-yl]amino]pyrimidine-5-carboxamide?
The InChIKey is IQFBYTVPXRTFAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N8O2S/c1-26(6-10-33(11-7-26)25(36)34-12-8-28-9-13-34)32-24-29-16-19(17-30-24)23(35)31-21-15-18(4-5-20(21)27)22-3-2-14-37-22/h2-5,14-17,28H,6-13,27H2,1H3,(H,31,35)(H,29,30,32).
What are the key properties of N-(2-amino-5-thiophen-2-ylphenyl)-2-[[4-methyl-1-(piperazine-1-carbonyl)piperidin-4-yl]amino]pyrimidine-5-carboxamide?
N-(2-amino-5-thiophen-2-ylphenyl)-2-[[4-methyl-1-(piperazine-1-carbonyl)piperidin-4-yl]amino]pyrimidine-5-carboxamide has a molecular weight of 520.66 g/mol, XLogP of 3.33, 5 rotatable bonds, 4 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-(piperazine-1-carbonyl)piperidin-4-yl]amino]pyrimidine-5-carboxamide is sourced from PubChem (CID 121341042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).