ethyl 4-[6-[(5-cyanopyrazin-2-yl)amino]-4-(piperidin-4-ylmethylamino)-3-pyridinyl]thiophene-2-carboxylate

C23H25N7O2S — CID 59613466

IUPACethyl 4-[6-[(5-cyanopyrazin-2-yl)amino]-4-(piperidin-4-ylmethylamino)-3-pyridinyl]thiophene-2-carboxylate
SMILESCCOC(=O)c1cc(-c2cnc(Nc3cnc(C#N)cn3)cc2NCC2CCNCC2)cs1
InChIInChI=1S/C23H25N7O2S/c1-2-32-23(31)20-7-16(14-33-20)18-12-29-21(30-22-13-26-17(9-24)11-28-22)8-19(18)27-10-15-3-5-25-6-4-15/h7-8,11-15,25H,2-6,10H2,1H3,(H2,27,28,29,30)
InChIKeyBPZSHYWIQQBIKO-UHFFFAOYSA-N
MW463.57 g/mol
LogP3.80
Rot. Bonds8

About ethyl 4-[6-[(5-cyanopyrazin-2-yl)amino]-4-(piperidin-4-ylmethylamino)-3-pyridinyl]thiophene-2-carboxylate

ethyl 4-[6-[(5-cyanopyrazin-2-yl)amino]-4-(piperidin-4-ylmethylamino)-3-pyridinyl]thiophene-2-carboxylate (PubChem CID 59613466) has the molecular formula C23H25N7O2S and a molecular weight of 463.57 g/mol. Its IUPAC name is ethyl 4-[6-[(5-cyanopyrazin-2-yl)amino]-4-(piperidin-4-ylmethylamino)-3-pyridinyl]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[6-[(5-cyanopyrazin-2-yl)amino]-4-(piperidin-4-ylmethylamino)-3-pyridinyl]thiophene-2-carboxylate
PubChem CID59613466
Molecular FormulaC23H25N7O2S
Molecular Weight463.57 g/mol
Exact Mass463.18
IUPAC Nameethyl 4-[6-[(5-cyanopyrazin-2-yl)amino]-4-(piperidin-4-ylmethylamino)-3-pyridinyl]thiophene-2-carboxylate
SMILESCCOC(=O)c1cc(-c2cnc(Nc3cnc(C#N)cn3)cc2NCC2CCNCC2)cs1
InChIInChI=1S/C23H25N7O2S/c1-2-32-23(31)20-7-16(14-33-20)18-12-29-21(30-22-13-26-17(9-24)11-28-22)8-19(18)27-10-15-3-5-25-6-4-15/h7-8,11-15,25H,2-6,10H2,1H3,(H2,27,28,29,30)
InChIKeyBPZSHYWIQQBIKO-UHFFFAOYSA-N
XLogP3.80
TPSA124.85 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.57
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze ethyl 4-[6-[(5-cyanopyrazin-2-yl)amino]-4-(piperidin-4-ylmethylamino)-3-pyridinyl]thiophene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[6-[(5-cyanopyrazin-2-yl)amino]-4-(piperidin-4-ylmethylamino)-3-pyridinyl]thiophene-2-carboxylate?
The IUPAC name of ethyl 4-[6-[(5-cyanopyrazin-2-yl)amino]-4-(piperidin-4-ylmethylamino)-3-pyridinyl]thiophene-2-carboxylate (CID 59613466) is ethyl 4-[6-[(5-cyanopyrazin-2-yl)amino]-4-(piperidin-4-ylmethylamino)-3-pyridinyl]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 4-[6-[(5-cyanopyrazin-2-yl)amino]-4-(piperidin-4-ylmethylamino)-3-pyridinyl]thiophene-2-carboxylate?
The canonical SMILES for ethyl 4-[6-[(5-cyanopyrazin-2-yl)amino]-4-(piperidin-4-ylmethylamino)-3-pyridinyl]thiophene-2-carboxylate is CCOC(=O)c1cc(-c2cnc(Nc3cnc(C#N)cn3)cc2NCC2CCNCC2)cs1.
What is the InChIKey of ethyl 4-[6-[(5-cyanopyrazin-2-yl)amino]-4-(piperidin-4-ylmethylamino)-3-pyridinyl]thiophene-2-carboxylate?
The InChIKey is BPZSHYWIQQBIKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N7O2S/c1-2-32-23(31)20-7-16(14-33-20)18-12-29-21(30-22-13-26-17(9-24)11-28-22)8-19(18)27-10-15-3-5-25-6-4-15/h7-8,11-15,25H,2-6,10H2,1H3,(H2,27,28,29,30).
What are the key properties of ethyl 4-[6-[(5-cyanopyrazin-2-yl)amino]-4-(piperidin-4-ylmethylamino)-3-pyridinyl]thiophene-2-carboxylate?
ethyl 4-[6-[(5-cyanopyrazin-2-yl)amino]-4-(piperidin-4-ylmethylamino)-3-pyridinyl]thiophene-2-carboxylate has a molecular weight of 463.57 g/mol, XLogP of 3.80, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[6-[(5-cyanopyrazin-2-yl)amino]-4-(piperidin-4-ylmethylamino)-3-pyridinyl]thiophene-2-carboxylate is sourced from PubChem (CID 59613466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).