1-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-thiophen-2-ylurea

C15H17N7OS — CID 122328518

IUPAC1-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-thiophen-2-ylurea
SMILESCc1ccn(-c2cc(NCCNC(=O)Nc3cccs3)ncn2)n1
InChIInChI=1S/C15H17N7OS/c1-11-4-7-22(21-11)13-9-12(18-10-19-13)16-5-6-17-15(23)20-14-3-2-8-24-14/h2-4,7-10H,5-6H2,1H3,(H,16,18,19)(H2,17,20,23)
InChIKeyMUABVTDFICUQEU-UHFFFAOYSA-N
MW343.42 g/mol
LogP2.27
Rot. Bonds6

About 1-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-thiophen-2-ylurea

1-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-thiophen-2-ylurea (PubChem CID 122328518) has the molecular formula C15H17N7OS and a molecular weight of 343.42 g/mol. Its IUPAC name is 1-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-thiophen-2-ylurea.

Molecular Properties

Compound Name1-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-thiophen-2-ylurea
PubChem CID122328518
Molecular FormulaC15H17N7OS
Molecular Weight343.42 g/mol
Exact Mass343.12
IUPAC Name1-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-thiophen-2-ylurea
SMILESCc1ccn(-c2cc(NCCNC(=O)Nc3cccs3)ncn2)n1
InChIInChI=1S/C15H17N7OS/c1-11-4-7-22(21-11)13-9-12(18-10-19-13)16-5-6-17-15(23)20-14-3-2-8-24-14/h2-4,7-10H,5-6H2,1H3,(H,16,18,19)(H2,17,20,23)
InChIKeyMUABVTDFICUQEU-UHFFFAOYSA-N
XLogP2.27
TPSA96.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(difluoromethoxy)phenyl]-3-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]urea
CID 122328270
1-[2-[[2-methyl-6-(2-methylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-thiophen-2-ylurea
CID 122291292
N-[2-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethylamino]-2-oxoethyl]benzamide
CID 122328197
N-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-2-phenylbutanamide
CID 122328204
4-(dimethylamino)-N-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide
CID 122328343
3-(dimethylamino)-N-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]benzamide
CID 122328344
1-methyl-N-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-phenylpyrazole-5-carboxamide
CID 122328299
1-(3-fluoro-2-methylphenyl)-3-[2-[(6-pyrazol-1-ylpyrimidin-4-yl)amino]ethyl]urea
CID 56699143
N-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-(tetrazol-1-yl)benzamide
CID 122328399
1-[2-[(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)amino]ethyl]-3-thiophen-2-ylurea
CID 122295083
1-thiophen-2-yl-3-[2-[[6-(3,4,5-trimethylpyrazol-1-yl)pyridazin-3-yl]amino]ethyl]urea
CID 122324002
1-[2-[(4-methyl-6-piperidin-1-ylpyrimidin-2-yl)amino]ethyl]-3-thiophen-2-ylurea
CID 122294570

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-thiophen-2-ylurea?
The IUPAC name of 1-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-thiophen-2-ylurea (CID 122328518) is 1-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-thiophen-2-ylurea.
What is the SMILES notation for 1-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-thiophen-2-ylurea?
The canonical SMILES for 1-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-thiophen-2-ylurea is Cc1ccn(-c2cc(NCCNC(=O)Nc3cccs3)ncn2)n1.
What is the InChIKey of 1-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-thiophen-2-ylurea?
The InChIKey is MUABVTDFICUQEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N7OS/c1-11-4-7-22(21-11)13-9-12(18-10-19-13)16-5-6-17-15(23)20-14-3-2-8-24-14/h2-4,7-10H,5-6H2,1H3,(H,16,18,19)(H2,17,20,23).
What are the key properties of 1-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-thiophen-2-ylurea?
1-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-thiophen-2-ylurea has a molecular weight of 343.42 g/mol, XLogP of 2.27, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[6-(3-methylpyrazol-1-yl)pyrimidin-4-yl]amino]ethyl]-3-thiophen-2-ylurea is sourced from PubChem (CID 122328518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).