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

C23H27N5O5 — CID 1038749

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

[4-[(4S)-6-amino-3-tert-butyl-5-cyano-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2-methoxyphenyl] morpholine-4-carboxylate (PubChem CID 1038749) has the molecular formula C23H27N5O5 and a molecular weight of 453.50 g/mol. Its IUPAC name is [4-[(4S)-6-amino-3-tert-butyl-5-cyano-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2-methoxyphenyl] morpholine-4-carboxylate.

Molecular Properties

• Compound Name: [4-[(4S)-6-amino-3-tert-butyl-5-cyano-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2-methoxyphenyl] morpholine-4-carboxylate
• PubChem CID: 1038749
• Molecular Formula: C23H27N5O5
• Molecular Weight: 453.50 g/mol
• Exact Mass: 453.20
• IUPAC Name: [4-[(4S)-6-amino-3-tert-butyl-5-cyano-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2-methoxyphenyl] morpholine-4-carboxylate
• SMILES: COc1cc([C@H]2C(C#N)=C(N)Oc3n[nH]c(C(C)(C)C)c32)ccc1OC(=O)N1CCOCC1
• InChI: InChI=1S/C23H27N5O5/c1-23(2,3)19-18-17(14(12-24)20(25)33-21(18)27-26-19)13-5-6-15(16(11-13)30-4)32-22(29)28-7-9-31-10-8-28/h5-6,11,17H,7-10,25H2,1-4H3,(H,26,27)/t17-/m0/s1
• InChIKey: OTBIFBOVVCRZBJ-KRWDZBQOSA-N
• XLogP: 2.76
• TPSA: 135.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.50
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of [4-[(4S)-6-amino-3-tert-butyl-5-cyano-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2-methoxyphenyl] morpholine-4-carboxylate (CID 1038749) is [4-[(4S)-6-amino-3-tert-butyl-5-cyano-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2-methoxyphenyl] morpholine-4-carboxylate.

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

The canonical SMILES for [4-[(4S)-6-amino-3-tert-butyl-5-cyano-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2-methoxyphenyl] morpholine-4-carboxylate is COc1cc([C@H]2C(C#N)=C(N)Oc3n[nH]c(C(C)(C)C)c32)ccc1OC(=O)N1CCOCC1.

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

The InChIKey is OTBIFBOVVCRZBJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H27N5O5/c1-23(2,3)19-18-17(14(12-24)20(25)33-21(18)27-26-19)13-5-6-15(16(11-13)30-4)32-22(29)28-7-9-31-10-8-28/h5-6,11,17H,7-10,25H2,1-4H3,(H,26,27)/t17-/m0/s1.

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

[4-[(4S)-6-amino-3-tert-butyl-5-cyano-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2-methoxyphenyl] morpholine-4-carboxylate has a molecular weight of 453.50 g/mol, XLogP of 2.76, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(4S)-6-amino-3-tert-butyl-5-cyano-2,4-dihydropyrano[2,3-c]pyrazol-4-yl]-2-methoxyphenyl] morpholine-4-carboxylate is sourced from PubChem (CID 1038749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).