(cyclopropylamino) 2-[5-bromo-2-[3-(1-ethylpiperidin-4-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylate;dihydrochloride

C26H34BrCl2N5O2S — CID 87616726

IUPAC(cyclopropylamino) 2-[5-bromo-2-[3-(1-ethylpiperidin-4-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylate;dihydrochloride
SMILESCCN1CCC(CCCNc2ncc(Br)c(-c3cc4c(C(=O)ONC5CC5)cccc4s3)n2)CC1.Cl.Cl
InChIInChI=1S/C26H32BrN5O2S.2ClH/c1-2-32-13-10-17(11-14-32)5-4-12-28-26-29-16-21(27)24(30-26)23-15-20-19(6-3-7-22(20)35-23)25(33)34-31-18-8-9-18;;/h3,6-7,15-18,31H,2,4-5,8-14H2,1H3,(H,28,29,30);2*1H
InChIKeyFWKIKPRXOGOQQG-UHFFFAOYSA-N
MW631.47 g/mol
LogP6.71
Rot. Bonds10

About (cyclopropylamino) 2-[5-bromo-2-[3-(1-ethylpiperidin-4-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylate;dihydrochloride

(cyclopropylamino) 2-[5-bromo-2-[3-(1-ethylpiperidin-4-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylate;dihydrochloride (PubChem CID 87616726) has the molecular formula C26H34BrCl2N5O2S and a molecular weight of 631.47 g/mol. Its IUPAC name is (cyclopropylamino) 2-[5-bromo-2-[3-(1-ethylpiperidin-4-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylate;dihydrochloride.

Molecular Properties

Compound Name(cyclopropylamino) 2-[5-bromo-2-[3-(1-ethylpiperidin-4-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylate;dihydrochloride
PubChem CID87616726
Molecular FormulaC26H34BrCl2N5O2S
Molecular Weight631.47 g/mol
Exact Mass629.10
IUPAC Name(cyclopropylamino) 2-[5-bromo-2-[3-(1-ethylpiperidin-4-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylate;dihydrochloride
SMILESCCN1CCC(CCCNc2ncc(Br)c(-c3cc4c(C(=O)ONC5CC5)cccc4s3)n2)CC1.Cl.Cl
InChIInChI=1S/C26H32BrN5O2S.2ClH/c1-2-32-13-10-17(11-14-32)5-4-12-28-26-29-16-21(27)24(30-26)23-15-20-19(6-3-7-22(20)35-23)25(33)34-31-18-8-9-18;;/h3,6-7,15-18,31H,2,4-5,8-14H2,1H3,(H,28,29,30);2*1H
InChIKeyFWKIKPRXOGOQQG-UHFFFAOYSA-N
XLogP6.71
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.47
LogP ≤ 56.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (cyclopropylamino) 2-[5-bromo-2-[3-(1-ethylpiperidin-4-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylate;dihydrochloride?
The IUPAC name of (cyclopropylamino) 2-[5-bromo-2-[3-(1-ethylpiperidin-4-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylate;dihydrochloride (CID 87616726) is (cyclopropylamino) 2-[5-bromo-2-[3-(1-ethylpiperidin-4-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylate;dihydrochloride.
What is the SMILES notation for (cyclopropylamino) 2-[5-bromo-2-[3-(1-ethylpiperidin-4-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylate;dihydrochloride?
The canonical SMILES for (cyclopropylamino) 2-[5-bromo-2-[3-(1-ethylpiperidin-4-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylate;dihydrochloride is CCN1CCC(CCCNc2ncc(Br)c(-c3cc4c(C(=O)ONC5CC5)cccc4s3)n2)CC1.Cl.Cl.
What is the InChIKey of (cyclopropylamino) 2-[5-bromo-2-[3-(1-ethylpiperidin-4-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylate;dihydrochloride?
The InChIKey is FWKIKPRXOGOQQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32BrN5O2S.2ClH/c1-2-32-13-10-17(11-14-32)5-4-12-28-26-29-16-21(27)24(30-26)23-15-20-19(6-3-7-22(20)35-23)25(33)34-31-18-8-9-18;;/h3,6-7,15-18,31H,2,4-5,8-14H2,1H3,(H,28,29,30);2*1H.
What are the key properties of (cyclopropylamino) 2-[5-bromo-2-[3-(1-ethylpiperidin-4-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylate;dihydrochloride?
(cyclopropylamino) 2-[5-bromo-2-[3-(1-ethylpiperidin-4-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylate;dihydrochloride has a molecular weight of 631.47 g/mol, XLogP of 6.71, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (cyclopropylamino) 2-[5-bromo-2-[3-(1-ethylpiperidin-4-yl)propylamino]pyrimidin-4-yl]-1-benzothiophene-4-carboxylate;dihydrochloride is sourced from PubChem (CID 87616726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).