2-[5-bromo-2-[2-(4-ethylpiperazin-1-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid;cyclopropanamine;trihydrochloride

C24H34BrCl3N6O2S — CID 68902549

IUPAC2-[5-bromo-2-[2-(4-ethylpiperazin-1-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid;cyclopropanamine;trihydrochloride
SMILESCCN1CCN(CCNc2ncc(Br)c(-c3cc4c(C(=O)O)cccc4s3)n2)CC1.Cl.Cl.Cl.NC1CC1
InChIInChI=1S/C21H24BrN5O2S.C3H7N.3ClH/c1-2-26-8-10-27(11-9-26)7-6-23-21-24-13-16(22)19(25-21)18-12-15-14(20(28)29)4-3-5-17(15)30-18;4-3-1-2-3;;;/h3-5,12-13H,2,6-11H2,1H3,(H,28,29)(H,23,24,25);3H,1-2,4H2;3*1H
InChIKeyRWCMOXJHXMARLO-UHFFFAOYSA-N
MW656.91 g/mol
LogP5.24
Rot. Bonds7

About 2-[5-bromo-2-[2-(4-ethylpiperazin-1-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid;cyclopropanamine;trihydrochloride

2-[5-bromo-2-[2-(4-ethylpiperazin-1-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid;cyclopropanamine;trihydrochloride (PubChem CID 68902549) has the molecular formula C24H34BrCl3N6O2S and a molecular weight of 656.91 g/mol. Its IUPAC name is 2-[5-bromo-2-[2-(4-ethylpiperazin-1-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid;cyclopropanamine;trihydrochloride.

Molecular Properties

Compound Name2-[5-bromo-2-[2-(4-ethylpiperazin-1-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid;cyclopropanamine;trihydrochloride
PubChem CID68902549
Molecular FormulaC24H34BrCl3N6O2S
Molecular Weight656.91 g/mol
Exact Mass654.07
IUPAC Name2-[5-bromo-2-[2-(4-ethylpiperazin-1-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid;cyclopropanamine;trihydrochloride
SMILESCCN1CCN(CCNc2ncc(Br)c(-c3cc4c(C(=O)O)cccc4s3)n2)CC1.Cl.Cl.Cl.NC1CC1
InChIInChI=1S/C21H24BrN5O2S.C3H7N.3ClH/c1-2-26-8-10-27(11-9-26)7-6-23-21-24-13-16(22)19(25-21)18-12-15-14(20(28)29)4-3-5-17(15)30-18;4-3-1-2-3;;;/h3-5,12-13H,2,6-11H2,1H3,(H,28,29)(H,23,24,25);3H,1-2,4H2;3*1H
InChIKeyRWCMOXJHXMARLO-UHFFFAOYSA-N
XLogP5.24
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.91
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

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CID 141172107
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CID 141172130
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CID 24772653
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Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-2-[2-(4-ethylpiperazin-1-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid;cyclopropanamine;trihydrochloride?
The IUPAC name of 2-[5-bromo-2-[2-(4-ethylpiperazin-1-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid;cyclopropanamine;trihydrochloride (CID 68902549) is 2-[5-bromo-2-[2-(4-ethylpiperazin-1-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid;cyclopropanamine;trihydrochloride.
What is the SMILES notation for 2-[5-bromo-2-[2-(4-ethylpiperazin-1-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid;cyclopropanamine;trihydrochloride?
The canonical SMILES for 2-[5-bromo-2-[2-(4-ethylpiperazin-1-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid;cyclopropanamine;trihydrochloride is CCN1CCN(CCNc2ncc(Br)c(-c3cc4c(C(=O)O)cccc4s3)n2)CC1.Cl.Cl.Cl.NC1CC1.
What is the InChIKey of 2-[5-bromo-2-[2-(4-ethylpiperazin-1-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid;cyclopropanamine;trihydrochloride?
The InChIKey is RWCMOXJHXMARLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN5O2S.C3H7N.3ClH/c1-2-26-8-10-27(11-9-26)7-6-23-21-24-13-16(22)19(25-21)18-12-15-14(20(28)29)4-3-5-17(15)30-18;4-3-1-2-3;;;/h3-5,12-13H,2,6-11H2,1H3,(H,28,29)(H,23,24,25);3H,1-2,4H2;3*1H.
What are the key properties of 2-[5-bromo-2-[2-(4-ethylpiperazin-1-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid;cyclopropanamine;trihydrochloride?
2-[5-bromo-2-[2-(4-ethylpiperazin-1-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid;cyclopropanamine;trihydrochloride has a molecular weight of 656.91 g/mol, XLogP of 5.24, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-2-[2-(4-ethylpiperazin-1-yl)ethylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylic acid;cyclopropanamine;trihydrochloride is sourced from PubChem (CID 68902549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).