1-methyl-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]-3-thiophen-2-ylpyrazole-5-carboxamide

C20H25N7OS — CID 122294976

IUPAC1-methyl-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]-3-thiophen-2-ylpyrazole-5-carboxamide
SMILESCc1cc(N2CCCC2)nc(NCCNC(=O)c2cc(-c3cccs3)nn2C)n1
InChIInChI=1S/C20H25N7OS/c1-14-12-18(27-9-3-4-10-27)24-20(23-14)22-8-7-21-19(28)16-13-15(25-26(16)2)17-6-5-11-29-17/h5-6,11-13H,3-4,7-10H2,1-2H3,(H,21,28)(H,22,23,24)
InChIKeyIKUASXZVHLAQMW-UHFFFAOYSA-N
MW411.54 g/mol
LogP2.69
Rot. Bonds7

About 1-methyl-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]-3-thiophen-2-ylpyrazole-5-carboxamide

1-methyl-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]-3-thiophen-2-ylpyrazole-5-carboxamide (PubChem CID 122294976) has the molecular formula C20H25N7OS and a molecular weight of 411.54 g/mol. Its IUPAC name is 1-methyl-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]-3-thiophen-2-ylpyrazole-5-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]-3-thiophen-2-ylpyrazole-5-carboxamide
PubChem CID122294976
Molecular FormulaC20H25N7OS
Molecular Weight411.54 g/mol
Exact Mass411.18
IUPAC Name1-methyl-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]-3-thiophen-2-ylpyrazole-5-carboxamide
SMILESCc1cc(N2CCCC2)nc(NCCNC(=O)c2cc(-c3cccs3)nn2C)n1
InChIInChI=1S/C20H25N7OS/c1-14-12-18(27-9-3-4-10-27)24-20(23-14)22-8-7-21-19(28)16-13-15(25-26(16)2)17-6-5-11-29-17/h5-6,11-13H,3-4,7-10H2,1-2H3,(H,21,28)(H,22,23,24)
InChIKeyIKUASXZVHLAQMW-UHFFFAOYSA-N
XLogP2.69
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.54
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-methyl-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-3-thiophen-2-ylpyrazole-5-carboxamide
CID 122327656
3-(3-methoxyphenyl)-1-methyl-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]pyrazole-5-carboxamide
CID 122294975
1-methyl-N-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)methyl]-3-thiophen-2-ylpyrazole-5-carboxamide
CID 122352897
3-(2,5-dimethoxyphenyl)-1-methyl-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]pyrazole-5-carboxamide
CID 122294915
1-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]-3-thiophen-2-ylurea
CID 122295083
1-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]-3-thiophen-2-ylurea
CID 122294570
1-methyl-N-[4-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)amino]phenyl]-3-thiophen-2-ylpyrazole-5-carboxamide
CID 122295961
1-methyl-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]-3-thiophen-2-ylpyrazole-5-carboxamide
CID 122308676
N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-1-methyl-3-thiophen-2-ylpyrazole-5-carboxamide
CID 122293158
4-acetyl-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]benzamide
CID 122295005
N-(3,3-diphenylpropyl)-1-methyl-3-thiophen-2-ylpyrazole-5-carboxamide
CID 4274947
1-methyl-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]triazole-4-carboxamide
CID 122294919

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]-3-thiophen-2-ylpyrazole-5-carboxamide?
The IUPAC name of 1-methyl-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]-3-thiophen-2-ylpyrazole-5-carboxamide (CID 122294976) is 1-methyl-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]-3-thiophen-2-ylpyrazole-5-carboxamide.
What is the SMILES notation for 1-methyl-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]-3-thiophen-2-ylpyrazole-5-carboxamide?
The canonical SMILES for 1-methyl-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]-3-thiophen-2-ylpyrazole-5-carboxamide is Cc1cc(N2CCCC2)nc(NCCNC(=O)c2cc(-c3cccs3)nn2C)n1.
What is the InChIKey of 1-methyl-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]-3-thiophen-2-ylpyrazole-5-carboxamide?
The InChIKey is IKUASXZVHLAQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N7OS/c1-14-12-18(27-9-3-4-10-27)24-20(23-14)22-8-7-21-19(28)16-13-15(25-26(16)2)17-6-5-11-29-17/h5-6,11-13H,3-4,7-10H2,1-2H3,(H,21,28)(H,22,23,24).
What are the key properties of 1-methyl-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]-3-thiophen-2-ylpyrazole-5-carboxamide?
1-methyl-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]-3-thiophen-2-ylpyrazole-5-carboxamide has a molecular weight of 411.54 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]-3-thiophen-2-ylpyrazole-5-carboxamide is sourced from PubChem (CID 122294976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).