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

C20H21N7OS — CID 122308676

IUPAC1-methyl-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]-3-thiophen-2-ylpyrazole-5-carboxamide
SMILESCc1nc(NCCNC(=O)c2cc(-c3cccs3)nn2C)cc(-n2cccc2)n1
InChIInChI=1S/C20H21N7OS/c1-14-23-18(13-19(24-14)27-9-3-4-10-27)21-7-8-22-20(28)16-12-15(25-26(16)2)17-6-5-11-29-17/h3-6,9-13H,7-8H2,1-2H3,(H,22,28)(H,21,23,24)
InChIKeyDJCBJSFIVBWBJS-UHFFFAOYSA-N
MW407.50 g/mol
LogP2.88
Rot. Bonds7

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

1-methyl-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]-3-thiophen-2-ylpyrazole-5-carboxamide (PubChem CID 122308676) has the molecular formula C20H21N7OS and a molecular weight of 407.50 g/mol. Its IUPAC name is 1-methyl-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]-3-thiophen-2-ylpyrazole-5-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]-3-thiophen-2-ylpyrazole-5-carboxamide
PubChem CID122308676
Molecular FormulaC20H21N7OS
Molecular Weight407.50 g/mol
Exact Mass407.15
IUPAC Name1-methyl-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]-3-thiophen-2-ylpyrazole-5-carboxamide
SMILESCc1nc(NCCNC(=O)c2cc(-c3cccs3)nn2C)cc(-n2cccc2)n1
InChIInChI=1S/C20H21N7OS/c1-14-23-18(13-19(24-14)27-9-3-4-10-27)21-7-8-22-20(28)16-12-15(25-26(16)2)17-6-5-11-29-17/h3-6,9-13H,7-8H2,1-2H3,(H,22,28)(H,21,23,24)
InChIKeyDJCBJSFIVBWBJS-UHFFFAOYSA-N
XLogP2.88
TPSA89.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.50
LogP ≤ 52.88
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
N-[2-[[6-(3,5-dimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]-1-methyl-3-thiophen-2-ylpyrazole-5-carboxamide
CID 122293158
1-methyl-N-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]-3-thiophen-2-ylpyrazole-5-carboxamide
CID 122294976
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
3-cyano-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]benzamide
CID 122308613
2-methyl-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]imidazo[1,2-a]pyridine-3-carboxamide
CID 122308603
1-(2,6-difluorophenyl)-3-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]urea
CID 122308543
1-methyl-3-thiophen-2-yl-N-[3-(1,2,4-triazol-1-yl)propyl]pyrazole-5-carboxamide
CID 91773983
5-methyl-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]-1,2-oxazole-4-carboxamide
CID 122308636
N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]-3-(trifluoromethyl)benzamide
CID 71800001
N-[2-[[6-(3,5-dimethylpyrazol-1-yl)-2-methylpyrimidin-4-yl]amino]ethyl]thiophene-2-carboxamide
CID 50947543

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]-3-thiophen-2-ylpyrazole-5-carboxamide?
The IUPAC name of 1-methyl-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]-3-thiophen-2-ylpyrazole-5-carboxamide (CID 122308676) is 1-methyl-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]-3-thiophen-2-ylpyrazole-5-carboxamide.
What is the SMILES notation for 1-methyl-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]-3-thiophen-2-ylpyrazole-5-carboxamide?
The canonical SMILES for 1-methyl-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]-3-thiophen-2-ylpyrazole-5-carboxamide is Cc1nc(NCCNC(=O)c2cc(-c3cccs3)nn2C)cc(-n2cccc2)n1.
What is the InChIKey of 1-methyl-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]-3-thiophen-2-ylpyrazole-5-carboxamide?
The InChIKey is DJCBJSFIVBWBJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7OS/c1-14-23-18(13-19(24-14)27-9-3-4-10-27)21-7-8-22-20(28)16-12-15(25-26(16)2)17-6-5-11-29-17/h3-6,9-13H,7-8H2,1-2H3,(H,22,28)(H,21,23,24).
What are the key properties of 1-methyl-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]-3-thiophen-2-ylpyrazole-5-carboxamide?
1-methyl-N-[2-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]-3-thiophen-2-ylpyrazole-5-carboxamide has a molecular weight of 407.50 g/mol, XLogP of 2.88, 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-[(2-methyl-6-pyrrol-1-ylpyrimidin-4-yl)amino]ethyl]-3-thiophen-2-ylpyrazole-5-carboxamide is sourced from PubChem (CID 122308676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).