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

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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).