2-[5-bromo-2-[3-(1-ethylpiperidin-4-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid;cyclopropanamine;dihydrochloride

C26H36BrCl2N5O2S — CID 68900151

IUPAC2-[5-bromo-2-[3-(1-ethylpiperidin-4-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid;cyclopropanamine;dihydrochloride
SMILESCCN1CCC(CCCNc2ncc(Br)c(-c3cc4c(C(=O)O)cccc4s3)n2)CC1.Cl.Cl.NC1CC1
InChIInChI=1S/C23H27BrN4O2S.C3H7N.2ClH/c1-2-28-11-8-15(9-12-28)5-4-10-25-23-26-14-18(24)21(27-23)20-13-17-16(22(29)30)6-3-7-19(17)31-20;4-3-1-2-3;;/h3,6-7,13-15H,2,4-5,8-12H2,1H3,(H,29,30)(H,25,26,27);3H,1-2,4H2;2*1H
InChIKeyVDFXZCRWRUPCNO-UHFFFAOYSA-N
MW633.48 g/mol
LogP6.69
Rot. Bonds8

About 2-[5-bromo-2-[3-(1-ethylpiperidin-4-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid;cyclopropanamine;dihydrochloride

2-[5-bromo-2-[3-(1-ethylpiperidin-4-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid;cyclopropanamine;dihydrochloride (PubChem CID 68900151) has the molecular formula C26H36BrCl2N5O2S and a molecular weight of 633.48 g/mol. Its IUPAC name is 2-[5-bromo-2-[3-(1-ethylpiperidin-4-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid;cyclopropanamine;dihydrochloride.

Molecular Properties

Compound Name2-[5-bromo-2-[3-(1-ethylpiperidin-4-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid;cyclopropanamine;dihydrochloride
PubChem CID68900151
Molecular FormulaC26H36BrCl2N5O2S
Molecular Weight633.48 g/mol
Exact Mass631.12
IUPAC Name2-[5-bromo-2-[3-(1-ethylpiperidin-4-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid;cyclopropanamine;dihydrochloride
SMILESCCN1CCC(CCCNc2ncc(Br)c(-c3cc4c(C(=O)O)cccc4s3)n2)CC1.Cl.Cl.NC1CC1
InChIInChI=1S/C23H27BrN4O2S.C3H7N.2ClH/c1-2-28-11-8-15(9-12-28)5-4-10-25-23-26-14-18(24)21(27-23)20-13-17-16(22(29)30)6-3-7-19(17)31-20;4-3-1-2-3;;/h3,6-7,13-15H,2,4-5,8-12H2,1H3,(H,29,30)(H,25,26,27);3H,1-2,4H2;2*1H
InChIKeyVDFXZCRWRUPCNO-UHFFFAOYSA-N
XLogP6.69
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.48
LogP ≤ 56.69
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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Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-2-[3-(1-ethylpiperidin-4-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid;cyclopropanamine;dihydrochloride?
The IUPAC name of 2-[5-bromo-2-[3-(1-ethylpiperidin-4-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid;cyclopropanamine;dihydrochloride (CID 68900151) is 2-[5-bromo-2-[3-(1-ethylpiperidin-4-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid;cyclopropanamine;dihydrochloride.
What is the SMILES notation for 2-[5-bromo-2-[3-(1-ethylpiperidin-4-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid;cyclopropanamine;dihydrochloride?
The canonical SMILES for 2-[5-bromo-2-[3-(1-ethylpiperidin-4-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid;cyclopropanamine;dihydrochloride is CCN1CCC(CCCNc2ncc(Br)c(-c3cc4c(C(=O)O)cccc4s3)n2)CC1.Cl.Cl.NC1CC1.
What is the InChIKey of 2-[5-bromo-2-[3-(1-ethylpiperidin-4-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid;cyclopropanamine;dihydrochloride?
The InChIKey is VDFXZCRWRUPCNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BrN4O2S.C3H7N.2ClH/c1-2-28-11-8-15(9-12-28)5-4-10-25-23-26-14-18(24)21(27-23)20-13-17-16(22(29)30)6-3-7-19(17)31-20;4-3-1-2-3;;/h3,6-7,13-15H,2,4-5,8-12H2,1H3,(H,29,30)(H,25,26,27);3H,1-2,4H2;2*1H.
What are the key properties of 2-[5-bromo-2-[3-(1-ethylpiperidin-4-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid;cyclopropanamine;dihydrochloride?
2-[5-bromo-2-[3-(1-ethylpiperidin-4-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid;cyclopropanamine;dihydrochloride has a molecular weight of 633.48 g/mol, XLogP of 6.69, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-2-[3-(1-ethylpiperidin-4-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid;cyclopropanamine;dihydrochloride is sourced from PubChem (CID 68900151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).