methyl 5-[2-[(6-cyano-5-piperidin-3-yloxy-3-pyridinyl)amino]-4-(methylamino)pyrimidin-5-yl]thiophene-2-carboxylate

C22H23N7O3S — CID 155524995

About methyl 5-[2-[(6-cyano-5-piperidin-3-yloxy-3-pyridinyl)amino]-4-(methylamino)pyrimidin-5-yl]thiophene-2-carboxylate

methyl 5-[2-[(6-cyano-5-piperidin-3-yloxy-3-pyridinyl)amino]-4-(methylamino)pyrimidin-5-yl]thiophene-2-carboxylate (PubChem CID 155524995) has the molecular formula C22H23N7O3S and a molecular weight of 465.54 g/mol. Its IUPAC name is methyl 5-[2-[(6-cyano-5-piperidin-3-yloxy-3-pyridinyl)amino]-4-(methylamino)pyrimidin-5-yl]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[2-[(6-cyano-5-piperidin-3-yloxy-3-pyridinyl)amino]-4-(methylamino)pyrimidin-5-yl]thiophene-2-carboxylate
• PubChem CID: 155524995
• Molecular Formula: C22H23N7O3S
• Molecular Weight: 465.54 g/mol
• Exact Mass: 465.16
• IUPAC Name: methyl 5-[2-[(6-cyano-5-piperidin-3-yloxy-3-pyridinyl)amino]-4-(methylamino)pyrimidin-5-yl]thiophene-2-carboxylate
• SMILES: CNc1nc(Nc2cnc(C#N)c(OC3CCCNC3)c2)ncc1-c1ccc(C(=O)OC)s1
• InChI: InChI=1S/C22H23N7O3S/c1-24-20-15(18-5-6-19(33-18)21(30)31-2)12-27-22(29-20)28-13-8-17(16(9-23)26-10-13)32-14-4-3-7-25-11-14/h5-6,8,10,12,14,25H,3-4,7,11H2,1-2H3,(H2,24,27,28,29)
• InChIKey: ISWRRJSMALZIJO-UHFFFAOYSA-N
• XLogP: 3.17
• TPSA: 134.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	465.54
LogP ≤ 5	3.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-[(6-cyano-5-piperidin-3-yloxy-3-pyridinyl)amino]-4-(methylamino)pyrimidin-5-yl]thiophene-2-carboxylate?

The IUPAC name of methyl 5-[2-[(6-cyano-5-piperidin-3-yloxy-3-pyridinyl)amino]-4-(methylamino)pyrimidin-5-yl]thiophene-2-carboxylate (CID 155524995) is methyl 5-[2-[(6-cyano-5-piperidin-3-yloxy-3-pyridinyl)amino]-4-(methylamino)pyrimidin-5-yl]thiophene-2-carboxylate.

What is the SMILES notation for methyl 5-[2-[(6-cyano-5-piperidin-3-yloxy-3-pyridinyl)amino]-4-(methylamino)pyrimidin-5-yl]thiophene-2-carboxylate?

The canonical SMILES for methyl 5-[2-[(6-cyano-5-piperidin-3-yloxy-3-pyridinyl)amino]-4-(methylamino)pyrimidin-5-yl]thiophene-2-carboxylate is CNc1nc(Nc2cnc(C#N)c(OC3CCCNC3)c2)ncc1-c1ccc(C(=O)OC)s1.

What is the InChIKey of methyl 5-[2-[(6-cyano-5-piperidin-3-yloxy-3-pyridinyl)amino]-4-(methylamino)pyrimidin-5-yl]thiophene-2-carboxylate?

The InChIKey is ISWRRJSMALZIJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O3S/c1-24-20-15(18-5-6-19(33-18)21(30)31-2)12-27-22(29-20)28-13-8-17(16(9-23)26-10-13)32-14-4-3-7-25-11-14/h5-6,8,10,12,14,25H,3-4,7,11H2,1-2H3,(H2,24,27,28,29).

What are the key properties of methyl 5-[2-[(6-cyano-5-piperidin-3-yloxy-3-pyridinyl)amino]-4-(methylamino)pyrimidin-5-yl]thiophene-2-carboxylate?

methyl 5-[2-[(6-cyano-5-piperidin-3-yloxy-3-pyridinyl)amino]-4-(methylamino)pyrimidin-5-yl]thiophene-2-carboxylate has a molecular weight of 465.54 g/mol, XLogP of 3.17, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[2-[(6-cyano-5-piperidin-3-yloxy-3-pyridinyl)amino]-4-(methylamino)pyrimidin-5-yl]thiophene-2-carboxylate is sourced from PubChem (CID 155524995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).