1-[[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)-7-(piperazin-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperidin-4-ol;trihydrochloride

C27H38Cl3N7O2S — CID 140610160

IUPAC1-[[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)-7-(piperazin-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperidin-4-ol;trihydrochloride
SMILESCOc1cc(C)cc2cc(-c3c(CN4CCC(O)CC4)c(CN4CCNCC4)n4ncnc(N)c34)sc12.Cl.Cl.Cl
InChIInChI=1S/C27H35N7O2S.3ClH/c1-17-11-18-13-23(37-26(18)22(12-17)36-2)24-20(14-32-7-3-19(35)4-8-32)21(15-33-9-5-29-6-10-33)34-25(24)27(28)30-16-31-34;;;/h11-13,16,19,29,35H,3-10,14-15H2,1-2H3,(H2,28,30,31);3*1H
InChIKeyINOUTXBQSQUCPF-UHFFFAOYSA-N
MW631.07 g/mol
LogP4.14
Rot. Bonds6

About 1-[[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)-7-(piperazin-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperidin-4-ol;trihydrochloride

1-[[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)-7-(piperazin-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperidin-4-ol;trihydrochloride (PubChem CID 140610160) has the molecular formula C27H38Cl3N7O2S and a molecular weight of 631.07 g/mol. Its IUPAC name is 1-[[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)-7-(piperazin-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperidin-4-ol;trihydrochloride.

Molecular Properties

Compound Name1-[[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)-7-(piperazin-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperidin-4-ol;trihydrochloride
PubChem CID140610160
Molecular FormulaC27H38Cl3N7O2S
Molecular Weight631.07 g/mol
Exact Mass629.19
IUPAC Name1-[[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)-7-(piperazin-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperidin-4-ol;trihydrochloride
SMILESCOc1cc(C)cc2cc(-c3c(CN4CCC(O)CC4)c(CN4CCNCC4)n4ncnc(N)c34)sc12.Cl.Cl.Cl
InChIInChI=1S/C27H35N7O2S.3ClH/c1-17-11-18-13-23(37-26(18)22(12-17)36-2)24-20(14-32-7-3-19(35)4-8-32)21(15-33-9-5-29-6-10-33)34-25(24)27(28)30-16-31-34;;;/h11-13,16,19,29,35H,3-10,14-15H2,1-2H3,(H2,28,30,31);3*1H
InChIKeyINOUTXBQSQUCPF-UHFFFAOYSA-N
XLogP4.14
TPSA104.18 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.07
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 1-[[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)-7-(piperazin-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperidin-4-ol;trihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)-7-(piperazin-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperidin-4-ol;trihydrochloride?
The IUPAC name of 1-[[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)-7-(piperazin-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperidin-4-ol;trihydrochloride (CID 140610160) is 1-[[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)-7-(piperazin-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperidin-4-ol;trihydrochloride.
What is the SMILES notation for 1-[[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)-7-(piperazin-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperidin-4-ol;trihydrochloride?
The canonical SMILES for 1-[[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)-7-(piperazin-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperidin-4-ol;trihydrochloride is COc1cc(C)cc2cc(-c3c(CN4CCC(O)CC4)c(CN4CCNCC4)n4ncnc(N)c34)sc12.Cl.Cl.Cl.
What is the InChIKey of 1-[[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)-7-(piperazin-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperidin-4-ol;trihydrochloride?
The InChIKey is INOUTXBQSQUCPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N7O2S.3ClH/c1-17-11-18-13-23(37-26(18)22(12-17)36-2)24-20(14-32-7-3-19(35)4-8-32)21(15-33-9-5-29-6-10-33)34-25(24)27(28)30-16-31-34;;;/h11-13,16,19,29,35H,3-10,14-15H2,1-2H3,(H2,28,30,31);3*1H.
What are the key properties of 1-[[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)-7-(piperazin-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperidin-4-ol;trihydrochloride?
1-[[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)-7-(piperazin-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperidin-4-ol;trihydrochloride has a molecular weight of 631.07 g/mol, XLogP of 4.14, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-amino-5-(7-methoxy-5-methyl-1-benzothiophen-2-yl)-7-(piperazin-1-ylmethyl)pyrrolo[2,1-f][1,2,4]triazin-6-yl]methyl]piperidin-4-ol;trihydrochloride is sourced from PubChem (CID 140610160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).