3-amino-N-[2-[3-[1-(2-methoxyethyl)pyrazol-4-yl]-4-piperazin-1-ylphenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide

C27H33N7O2S — CID 147340937

IUPAC3-amino-N-[2-[3-[1-(2-methoxyethyl)pyrazol-4-yl]-4-piperazin-1-ylphenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide
SMILESCOCCn1cc(-c2cc(CCNC(=O)c3sc4nc(C)ccc4c3N)ccc2N2CCNCC2)cn1
InChIInChI=1S/C27H33N7O2S/c1-18-3-5-21-24(28)25(37-27(21)32-18)26(35)30-8-7-19-4-6-23(33-11-9-29-10-12-33)22(15-19)20-16-31-34(17-20)13-14-36-2/h3-6,15-17,29H,7-14,28H2,1-2H3,(H,30,35)
InChIKeyDDLVSBCIWOYZKM-UHFFFAOYSA-N
MW519.68 g/mol
LogP3.08
Rot. Bonds9

About 3-amino-N-[2-[3-[1-(2-methoxyethyl)pyrazol-4-yl]-4-piperazin-1-ylphenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide

3-amino-N-[2-[3-[1-(2-methoxyethyl)pyrazol-4-yl]-4-piperazin-1-ylphenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide (PubChem CID 147340937) has the molecular formula C27H33N7O2S and a molecular weight of 519.68 g/mol. Its IUPAC name is 3-amino-N-[2-[3-[1-(2-methoxyethyl)pyrazol-4-yl]-4-piperazin-1-ylphenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[2-[3-[1-(2-methoxyethyl)pyrazol-4-yl]-4-piperazin-1-ylphenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide
PubChem CID147340937
Molecular FormulaC27H33N7O2S
Molecular Weight519.68 g/mol
Exact Mass519.24
IUPAC Name3-amino-N-[2-[3-[1-(2-methoxyethyl)pyrazol-4-yl]-4-piperazin-1-ylphenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide
SMILESCOCCn1cc(-c2cc(CCNC(=O)c3sc4nc(C)ccc4c3N)ccc2N2CCNCC2)cn1
InChIInChI=1S/C27H33N7O2S/c1-18-3-5-21-24(28)25(37-27(21)32-18)26(35)30-8-7-19-4-6-23(33-11-9-29-10-12-33)22(15-19)20-16-31-34(17-20)13-14-36-2/h3-6,15-17,29H,7-14,28H2,1-2H3,(H,30,35)
InChIKeyDDLVSBCIWOYZKM-UHFFFAOYSA-N
XLogP3.08
TPSA110.33 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.68
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 3-amino-N-[2-[3-[1-(2-methoxyethyl)pyrazol-4-yl]-4-piperazin-1-ylphenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide with MolForge

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Related Compounds

3-amino-N-(4-methylphenyl)-6-pyridin-4-ylthieno[2,3-b]pyridine-2-carboxamide
CID 1086314
5-amino-3,4-dimethyl-N-[(4-pyridin-3-ylphenyl)methyl]thieno[2,3-c]pyridazine-6-carboxamide
CID 89777104
5-amino-3,4-dimethyl-N-[1-(pyridine-4-carbonyl)azetidin-3-yl]thieno[2,3-c]pyridazine-6-carboxamide
CID 89777147
5-amino-N-[[4-(2-fluoro-3-pyridinyl)phenyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide
CID 89777151
5-amino-3,4-dimethyl-N-(1-pyridin-3-ylazetidin-3-yl)thieno[2,3-c]pyridazine-6-carboxamide
CID 89777179
5-amino-3,4-dimethyl-N-[(4-pyridin-4-ylphenyl)methyl]thieno[2,3-c]pyridazine-6-carboxamide
CID 89777258
5-amino-3,4-dimethyl-N-[1-(pyridine-2-carbonyl)azetidin-3-yl]thieno[2,3-c]pyridazine-6-carboxamide
CID 89777274
5-amino-N-[[4-(5-fluoro-3-pyridinyl)phenyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide
CID 89777316
5-amino-N-[[4-(6-fluoro-3-pyridinyl)phenyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide
CID 89777437
5-amino-N-[[4-(2-fluoro-4-pyridinyl)phenyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide
CID 89777463
5-amino-N-[[4-(6-fluoro-5-methyl-3-pyridinyl)phenyl]methyl]-3,4-dimethylthieno[2,3-c]pyridazine-6-carboxamide
CID 89777513
2-methyl-N-[4-[2-[2-(trifluoromethoxymethyl)-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl]ethyl]cyclohexyl]indazole-4-carboxamide
CID 138671652

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[2-[3-[1-(2-methoxyethyl)pyrazol-4-yl]-4-piperazin-1-ylphenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3-amino-N-[2-[3-[1-(2-methoxyethyl)pyrazol-4-yl]-4-piperazin-1-ylphenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide (CID 147340937) is 3-amino-N-[2-[3-[1-(2-methoxyethyl)pyrazol-4-yl]-4-piperazin-1-ylphenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[2-[3-[1-(2-methoxyethyl)pyrazol-4-yl]-4-piperazin-1-ylphenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3-amino-N-[2-[3-[1-(2-methoxyethyl)pyrazol-4-yl]-4-piperazin-1-ylphenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide is COCCn1cc(-c2cc(CCNC(=O)c3sc4nc(C)ccc4c3N)ccc2N2CCNCC2)cn1.
What is the InChIKey of 3-amino-N-[2-[3-[1-(2-methoxyethyl)pyrazol-4-yl]-4-piperazin-1-ylphenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is DDLVSBCIWOYZKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O2S/c1-18-3-5-21-24(28)25(37-27(21)32-18)26(35)30-8-7-19-4-6-23(33-11-9-29-10-12-33)22(15-19)20-16-31-34(17-20)13-14-36-2/h3-6,15-17,29H,7-14,28H2,1-2H3,(H,30,35).
What are the key properties of 3-amino-N-[2-[3-[1-(2-methoxyethyl)pyrazol-4-yl]-4-piperazin-1-ylphenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide?
3-amino-N-[2-[3-[1-(2-methoxyethyl)pyrazol-4-yl]-4-piperazin-1-ylphenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 519.68 g/mol, XLogP of 3.08, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[2-[3-[1-(2-methoxyethyl)pyrazol-4-yl]-4-piperazin-1-ylphenyl]ethyl]-6-methylthieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 147340937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).