[3-[(4S)-6-amino-5-cyano-3-(4-ethoxy-3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]phenyl] morpholine-4-carboxylate

C27H27N5O6 — CID 1272640

About [3-[(4S)-6-amino-5-cyano-3-(4-ethoxy-3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]phenyl] morpholine-4-carboxylate

[3-[(4S)-6-amino-5-cyano-3-(4-ethoxy-3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]phenyl] morpholine-4-carboxylate (PubChem CID 1272640) has the molecular formula C27H27N5O6 and a molecular weight of 517.54 g/mol. Its IUPAC name is [3-[(4S)-6-amino-5-cyano-3-(4-ethoxy-3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]phenyl] morpholine-4-carboxylate.

Molecular Properties

• Compound Name: [3-[(4S)-6-amino-5-cyano-3-(4-ethoxy-3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]phenyl] morpholine-4-carboxylate
• PubChem CID: 1272640
• Molecular Formula: C27H27N5O6
• Molecular Weight: 517.54 g/mol
• Exact Mass: 517.20
• IUPAC Name: [3-[(4S)-6-amino-5-cyano-3-(4-ethoxy-3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]phenyl] morpholine-4-carboxylate
• SMILES: CCOc1ccc(-c2[nH]nc3c2[C@@H](c2cccc(OC(=O)N4CCOCC4)c2)C(C#N)=C(N)O3)cc1OC
• InChI: InChI=1S/C27H27N5O6/c1-3-36-20-8-7-17(14-21(20)34-2)24-23-22(19(15-28)25(29)38-26(23)31-30-24)16-5-4-6-18(13-16)37-27(33)32-9-11-35-12-10-32/h4-8,13-14,22H,3,9-12,29H2,1-2H3,(H,30,31)/t22-/m0/s1
• InChIKey: WLABRUSUWRMOAQ-QFIPXVFZSA-N
• XLogP: 3.53
• TPSA: 144.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.54
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [3-[(4S)-6-amino-5-cyano-3-(4-ethoxy-3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]phenyl] morpholine-4-carboxylate?

The IUPAC name of [3-[(4S)-6-amino-5-cyano-3-(4-ethoxy-3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]phenyl] morpholine-4-carboxylate (CID 1272640) is [3-[(4S)-6-amino-5-cyano-3-(4-ethoxy-3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]phenyl] morpholine-4-carboxylate.

What is the SMILES notation for [3-[(4S)-6-amino-5-cyano-3-(4-ethoxy-3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]phenyl] morpholine-4-carboxylate?

The canonical SMILES for [3-[(4S)-6-amino-5-cyano-3-(4-ethoxy-3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]phenyl] morpholine-4-carboxylate is CCOc1ccc(-c2[nH]nc3c2[C@@H](c2cccc(OC(=O)N4CCOCC4)c2)C(C#N)=C(N)O3)cc1OC.

What is the InChIKey of [3-[(4S)-6-amino-5-cyano-3-(4-ethoxy-3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]phenyl] morpholine-4-carboxylate?

The InChIKey is WLABRUSUWRMOAQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H27N5O6/c1-3-36-20-8-7-17(14-21(20)34-2)24-23-22(19(15-28)25(29)38-26(23)31-30-24)16-5-4-6-18(13-16)37-27(33)32-9-11-35-12-10-32/h4-8,13-14,22H,3,9-12,29H2,1-2H3,(H,30,31)/t22-/m0/s1.

What are the key properties of [3-[(4S)-6-amino-5-cyano-3-(4-ethoxy-3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]phenyl] morpholine-4-carboxylate?

[3-[(4S)-6-amino-5-cyano-3-(4-ethoxy-3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]phenyl] morpholine-4-carboxylate has a molecular weight of 517.54 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[(4S)-6-amino-5-cyano-3-(4-ethoxy-3-methoxyphenyl)-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]phenyl] morpholine-4-carboxylate is sourced from PubChem (CID 1272640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).