N-[[3-[3-(4-thiophen-3-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl]methyl]ethanamine

C26H22N6S — CID 137033453

IUPACN-[[3-[3-(4-thiophen-3-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl]methyl]ethanamine
SMILESCCNCc1cccc(-c2cc3c(-c4cc5c(-c6ccsc6)cncc5[nH]4)n[nH]c3cn2)c1
InChIInChI=1S/C26H22N6S/c1-2-27-11-16-4-3-5-17(8-16)22-10-20-25(14-29-22)31-32-26(20)23-9-19-21(18-6-7-33-15-18)12-28-13-24(19)30-23/h3-10,12-15,27,30H,2,11H2,1H3,(H,31,32)
InChIKeyNDNAOQYIWXSPMM-UHFFFAOYSA-N
MW450.57 g/mol
LogP6.01
Rot. Bonds6

About N-[[3-[3-(4-thiophen-3-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl]methyl]ethanamine

N-[[3-[3-(4-thiophen-3-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl]methyl]ethanamine (PubChem CID 137033453) has the molecular formula C26H22N6S and a molecular weight of 450.57 g/mol. Its IUPAC name is N-[[3-[3-(4-thiophen-3-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-[3-(4-thiophen-3-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl]methyl]ethanamine
PubChem CID137033453
Molecular FormulaC26H22N6S
Molecular Weight450.57 g/mol
Exact Mass450.16
IUPAC NameN-[[3-[3-(4-thiophen-3-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl]methyl]ethanamine
SMILESCCNCc1cccc(-c2cc3c(-c4cc5c(-c6ccsc6)cncc5[nH]4)n[nH]c3cn2)c1
InChIInChI=1S/C26H22N6S/c1-2-27-11-16-4-3-5-17(8-16)22-10-20-25(14-29-22)31-32-26(20)23-9-19-21(18-6-7-33-15-18)12-28-13-24(19)30-23/h3-10,12-15,27,30H,2,11H2,1H3,(H,31,32)
InChIKeyNDNAOQYIWXSPMM-UHFFFAOYSA-N
XLogP6.01
TPSA82.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.57
LogP ≤ 56.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[[3-[3-(4-thiophen-3-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl]methyl]ethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[3-(4-thiophen-3-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl]methyl]ethanamine?
The IUPAC name of N-[[3-[3-(4-thiophen-3-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl]methyl]ethanamine (CID 137033453) is N-[[3-[3-(4-thiophen-3-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[3-[3-(4-thiophen-3-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl]methyl]ethanamine?
The canonical SMILES for N-[[3-[3-(4-thiophen-3-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl]methyl]ethanamine is CCNCc1cccc(-c2cc3c(-c4cc5c(-c6ccsc6)cncc5[nH]4)n[nH]c3cn2)c1.
What is the InChIKey of N-[[3-[3-(4-thiophen-3-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl]methyl]ethanamine?
The InChIKey is NDNAOQYIWXSPMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6S/c1-2-27-11-16-4-3-5-17(8-16)22-10-20-25(14-29-22)31-32-26(20)23-9-19-21(18-6-7-33-15-18)12-28-13-24(19)30-23/h3-10,12-15,27,30H,2,11H2,1H3,(H,31,32).
What are the key properties of N-[[3-[3-(4-thiophen-3-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl]methyl]ethanamine?
N-[[3-[3-(4-thiophen-3-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl]methyl]ethanamine has a molecular weight of 450.57 g/mol, XLogP of 6.01, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[3-(4-thiophen-3-yl-1H-pyrrolo[2,3-c]pyridin-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]phenyl]methyl]ethanamine is sourced from PubChem (CID 137033453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).