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

C19H23N7OS — CID 122327656

IUPAC1-methyl-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-3-thiophen-2-ylpyrazole-5-carboxamide
SMILESCn1nc(-c2cccs2)cc1C(=O)NCCNc1cc(N2CCCC2)ncn1
InChIInChI=1S/C19H23N7OS/c1-25-15(11-14(24-25)16-5-4-10-28-16)19(27)21-7-6-20-17-12-18(23-13-22-17)26-8-2-3-9-26/h4-5,10-13H,2-3,6-9H2,1H3,(H,21,27)(H,20,22,23)
InChIKeyYRVBKNCCMHJACJ-UHFFFAOYSA-N
MW397.51 g/mol
LogP2.38
Rot. Bonds7

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

1-methyl-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-3-thiophen-2-ylpyrazole-5-carboxamide (PubChem CID 122327656) has the molecular formula C19H23N7OS and a molecular weight of 397.51 g/mol. Its IUPAC name is 1-methyl-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-3-thiophen-2-ylpyrazole-5-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-3-thiophen-2-ylpyrazole-5-carboxamide
PubChem CID122327656
Molecular FormulaC19H23N7OS
Molecular Weight397.51 g/mol
Exact Mass397.17
IUPAC Name1-methyl-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-3-thiophen-2-ylpyrazole-5-carboxamide
SMILESCn1nc(-c2cccs2)cc1C(=O)NCCNc1cc(N2CCCC2)ncn1
InChIInChI=1S/C19H23N7OS/c1-25-15(11-14(24-25)16-5-4-10-28-16)19(27)21-7-6-20-17-12-18(23-13-22-17)26-8-2-3-9-26/h4-5,10-13H,2-3,6-9H2,1H3,(H,21,27)(H,20,22,23)
InChIKeyYRVBKNCCMHJACJ-UHFFFAOYSA-N
XLogP2.38
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.51
LogP ≤ 52.38
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-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]-3-thiophen-2-ylpyrazole-5-carboxamide
CID 122294976
1-methyl-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]-3-thiophen-2-ylpyrazole-5-carboxamide
CID 122308676
1-methyl-N-[(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)methyl]-3-thiophen-2-ylpyrazole-5-carboxamide
CID 122352897
N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-1-methyl-3-thiophen-2-ylpyrazole-5-carboxamide
CID 122293158
N-(3,3-diphenylpropyl)-1-methyl-3-thiophen-2-ylpyrazole-5-carboxamide
CID 4274947
1-methyl-N-[2-[(2-methyl-6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-3-phenylpyrazole-5-carboxamide
CID 122293843
4-methyl-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-1,3-thiazole-5-carboxamide
CID 122327670
6-pyrrolidin-1-yl-N-(2-thiophen-2-ylethyl)pyrimidin-4-amine
CID 122282355
N-cyclohexyl-1-methyl-3-thiophen-2-ylpyrazole-5-carboxamide
CID 42762130
5-phenyl-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-1,2-oxazole-3-carboxamide
CID 122327578
1-methyl-3-thiophen-2-yl-N-[3-(1,2,4-triazol-1-yl)propyl]pyrazole-5-carboxamide
CID 91773983
3-methoxy-1-methyl-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]pyrazole-4-carboxamide
CID 122327582

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-3-thiophen-2-ylpyrazole-5-carboxamide?
The IUPAC name of 1-methyl-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-3-thiophen-2-ylpyrazole-5-carboxamide (CID 122327656) is 1-methyl-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-3-thiophen-2-ylpyrazole-5-carboxamide.
What is the SMILES notation for 1-methyl-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-3-thiophen-2-ylpyrazole-5-carboxamide?
The canonical SMILES for 1-methyl-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-3-thiophen-2-ylpyrazole-5-carboxamide is Cn1nc(-c2cccs2)cc1C(=O)NCCNc1cc(N2CCCC2)ncn1.
What is the InChIKey of 1-methyl-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-3-thiophen-2-ylpyrazole-5-carboxamide?
The InChIKey is YRVBKNCCMHJACJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N7OS/c1-25-15(11-14(24-25)16-5-4-10-28-16)19(27)21-7-6-20-17-12-18(23-13-22-17)26-8-2-3-9-26/h4-5,10-13H,2-3,6-9H2,1H3,(H,21,27)(H,20,22,23).
What are the key properties of 1-methyl-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-3-thiophen-2-ylpyrazole-5-carboxamide?
1-methyl-N-[2-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-3-thiophen-2-ylpyrazole-5-carboxamide has a molecular weight of 397.51 g/mol, XLogP of 2.38, 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-[(6-pyrrolidin-1-ylpyrimidin-4-yl)amino]ethyl]-3-thiophen-2-ylpyrazole-5-carboxamide is sourced from PubChem (CID 122327656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).