(1-carbamoylcycloprop-2-en-1-yl) 2-[5-fluoro-2-[piperazin-1-yl(propyl)amino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylate

C24H25FN6O3S — CID 91369835

IUPAC(1-carbamoylcycloprop-2-en-1-yl) 2-[5-fluoro-2-[piperazin-1-yl(propyl)amino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylate
SMILESCCCN(c1ncc(F)c(-c2cc3c(C(=O)OC4(C(N)=O)C=C4)cccc3s2)n1)N1CCNCC1
InChIInChI=1S/C24H25FN6O3S/c1-2-10-31(30-11-8-27-9-12-30)23-28-14-17(25)20(29-23)19-13-16-15(4-3-5-18(16)35-19)21(32)34-24(6-7-24)22(26)33/h3-7,13-14,27H,2,8-12H2,1H3,(H2,26,33)
InChIKeySQHYCDKKXONBQV-UHFFFAOYSA-N
MW496.57 g/mol
LogP2.48
Rot. Bonds8

About (1-carbamoylcycloprop-2-en-1-yl) 2-[5-fluoro-2-[piperazin-1-yl(propyl)amino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylate

(1-carbamoylcycloprop-2-en-1-yl) 2-[5-fluoro-2-[piperazin-1-yl(propyl)amino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylate (PubChem CID 91369835) has the molecular formula C24H25FN6O3S and a molecular weight of 496.57 g/mol. Its IUPAC name is (1-carbamoylcycloprop-2-en-1-yl) 2-[5-fluoro-2-[piperazin-1-yl(propyl)amino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylate.

Molecular Properties

Compound Name(1-carbamoylcycloprop-2-en-1-yl) 2-[5-fluoro-2-[piperazin-1-yl(propyl)amino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylate
PubChem CID91369835
Molecular FormulaC24H25FN6O3S
Molecular Weight496.57 g/mol
Exact Mass496.17
IUPAC Name(1-carbamoylcycloprop-2-en-1-yl) 2-[5-fluoro-2-[piperazin-1-yl(propyl)amino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylate
SMILESCCCN(c1ncc(F)c(-c2cc3c(C(=O)OC4(C(N)=O)C=C4)cccc3s2)n1)N1CCNCC1
InChIInChI=1S/C24H25FN6O3S/c1-2-10-31(30-11-8-27-9-12-30)23-28-14-17(25)20(29-23)19-13-16-15(4-3-5-18(16)35-19)21(32)34-24(6-7-24)22(26)33/h3-7,13-14,27H,2,8-12H2,1H3,(H2,26,33)
InChIKeySQHYCDKKXONBQV-UHFFFAOYSA-N
XLogP2.48
TPSA113.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.57
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[[4-[4-(Cyclopropylcarbamoyl)-1-benzothiophen-2-yl]-5-fluoropyrimidin-2-yl]amino]propyl]piperazine-1-carboxylic acid
CID 68858912
2-[5-Fluoro-2-(3-piperazin-1-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid
CID 68904548
4-{3-[4-(4-Cyclopropylcarbamoyl-benzo[b]thiophen-2-yl)-5-fluoropyrimidin-2-ylamino]-propyl}-piperazine-1-carboxylic acid tert-butyl ester
CID 68906206
4-{3-[4-(4-Cyclopropylcarbamoyl-benzo[b]thiophen-2-yl)-5-fluoropyrimidin-2-ylamino]-propyl}-piperidine-1-carboxylic acid tert-butyl ester
CID 68906207
N-cyclopropyl-2-[5-fluoro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxamide
CID 68907823
(1-Carbamoylcycloprop-2-en-1-yl) 2-(2-chloro-5-fluoropyrimidin-4-yl)-1-benzothiophene-4-carboxylate
CID 91100743
(1-Carbamoylcycloprop-2-en-1-yl) 2-[5-fluoro-2-(3-piperidin-4-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxylate
CID 91448632
2-[2-[3-[1-(2-Fluoroethyl)piperidin-4-yl]propylamino]-5-methylpyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid
CID 140134616
2-[5-Fluoro-2-[3-(4-methylpiperazin-1-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid
CID 141172077
2-[5-Fluoro-2-[2-(1-methylpiperidin-4-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid
CID 141172106
2-[5-Fluoro-2-[3-(1-methylpiperidin-4-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid
CID 141172107
2-[5-Fluoro-2-(3-piperidin-4-ylpropylamino)pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid
CID 141172130

Frequently Asked Questions

What is the IUPAC name of (1-carbamoylcycloprop-2-en-1-yl) 2-[5-fluoro-2-[piperazin-1-yl(propyl)amino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylate?
The IUPAC name of (1-carbamoylcycloprop-2-en-1-yl) 2-[5-fluoro-2-[piperazin-1-yl(propyl)amino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylate (CID 91369835) is (1-carbamoylcycloprop-2-en-1-yl) 2-[5-fluoro-2-[piperazin-1-yl(propyl)amino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylate.
What is the SMILES notation for (1-carbamoylcycloprop-2-en-1-yl) 2-[5-fluoro-2-[piperazin-1-yl(propyl)amino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylate?
The canonical SMILES for (1-carbamoylcycloprop-2-en-1-yl) 2-[5-fluoro-2-[piperazin-1-yl(propyl)amino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylate is CCCN(c1ncc(F)c(-c2cc3c(C(=O)OC4(C(N)=O)C=C4)cccc3s2)n1)N1CCNCC1.
What is the InChIKey of (1-carbamoylcycloprop-2-en-1-yl) 2-[5-fluoro-2-[piperazin-1-yl(propyl)amino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylate?
The InChIKey is SQHYCDKKXONBQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25FN6O3S/c1-2-10-31(30-11-8-27-9-12-30)23-28-14-17(25)20(29-23)19-13-16-15(4-3-5-18(16)35-19)21(32)34-24(6-7-24)22(26)33/h3-7,13-14,27H,2,8-12H2,1H3,(H2,26,33).
What are the key properties of (1-carbamoylcycloprop-2-en-1-yl) 2-[5-fluoro-2-[piperazin-1-yl(propyl)amino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylate?
(1-carbamoylcycloprop-2-en-1-yl) 2-[5-fluoro-2-[piperazin-1-yl(propyl)amino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylate has a molecular weight of 496.57 g/mol, XLogP of 2.48, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1-carbamoylcycloprop-2-en-1-yl) 2-[5-fluoro-2-[piperazin-1-yl(propyl)amino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylate is sourced from PubChem (CID 91369835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).