6-[[4-(morpholin-4-ylmethyl)-6-[[5-(2-phenyltetrazol-5-yl)-1,3-thiazol-2-yl]amino]-2-pyridinyl]amino]spiro[3.3]heptan-2-ol

C₂₇H₃₁N₉O₂S — CID 163265417

About 6-[[4-(morpholin-4-ylmethyl)-6-[[5-(2-phenyltetrazol-5-yl)-1,3-thiazol-2-yl]amino]-2-pyridinyl]amino]spiro[3.3]heptan-2-ol

6-[[4-(morpholin-4-ylmethyl)-6-[[5-(2-phenyltetrazol-5-yl)-1,3-thiazol-2-yl]amino]-2-pyridinyl]amino]spiro[3.3]heptan-2-ol (PubChem CID 163265417) has the molecular formula C₂₇H₃₁N₉O₂S and a molecular weight of 545.67 g/mol. Its IUPAC name is 6-[[4-(morpholin-4-ylmethyl)-6-[[5-(2-phenyltetrazol-5-yl)-1,3-thiazol-2-yl]amino]-2-pyridinyl]amino]spiro[3.3]heptan-2-ol.

Molecular Properties

• Compound Name: 6-[[4-(morpholin-4-ylmethyl)-6-[[5-(2-phenyltetrazol-5-yl)-1,3-thiazol-2-yl]amino]-2-pyridinyl]amino]spiro[3.3]heptan-2-ol
• PubChem CID: 163265417
• Molecular Formula: C₂₇H₃₁N₉O₂S
• Molecular Weight: 545.67 g/mol
• Exact Mass: 545.23
• IUPAC Name: 6-[[4-(morpholin-4-ylmethyl)-6-[[5-(2-phenyltetrazol-5-yl)-1,3-thiazol-2-yl]amino]-2-pyridinyl]amino]spiro[3.3]heptan-2-ol
• SMILES: OC1CC2(C1)CC(Nc1cc(CN3CCOCC3)cc(Nc3ncc(-c4nnn(-c5ccccc5)n4)s3)n1)C2
• InChI: InChI=1S/C27H31N9O2S/c37-21-14-27(15-21)12-19(13-27)29-23-10-18(17-35-6-8-38-9-7-35)11-24(30-23)31-26-28-16-22(39-26)25-32-34-36(33-25)20-4-2-1-3-5-20/h1-5,10-11,16,19,21,37H,6-9,12-15,17H2,(H2,28,29,30,31)
• InChIKey: VJWVHKCKXRPOJN-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 126.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.67
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 6-[[4-(morpholin-4-ylmethyl)-6-[[5-(2-phenyltetrazol-5-yl)-1,3-thiazol-2-yl]amino]-2-pyridinyl]amino]spiro[3.3]heptan-2-ol?

The IUPAC name of 6-[[4-(morpholin-4-ylmethyl)-6-[[5-(2-phenyltetrazol-5-yl)-1,3-thiazol-2-yl]amino]-2-pyridinyl]amino]spiro[3.3]heptan-2-ol (CID 163265417) is 6-[[4-(morpholin-4-ylmethyl)-6-[[5-(2-phenyltetrazol-5-yl)-1,3-thiazol-2-yl]amino]-2-pyridinyl]amino]spiro[3.3]heptan-2-ol.

What is the SMILES notation for 6-[[4-(morpholin-4-ylmethyl)-6-[[5-(2-phenyltetrazol-5-yl)-1,3-thiazol-2-yl]amino]-2-pyridinyl]amino]spiro[3.3]heptan-2-ol?

The canonical SMILES for 6-[[4-(morpholin-4-ylmethyl)-6-[[5-(2-phenyltetrazol-5-yl)-1,3-thiazol-2-yl]amino]-2-pyridinyl]amino]spiro[3.3]heptan-2-ol is OC1CC2(C1)CC(Nc1cc(CN3CCOCC3)cc(Nc3ncc(-c4nnn(-c5ccccc5)n4)s3)n1)C2.

What is the InChIKey of 6-[[4-(morpholin-4-ylmethyl)-6-[[5-(2-phenyltetrazol-5-yl)-1,3-thiazol-2-yl]amino]-2-pyridinyl]amino]spiro[3.3]heptan-2-ol?

The InChIKey is VJWVHKCKXRPOJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N9O2S/c37-21-14-27(15-21)12-19(13-27)29-23-10-18(17-35-6-8-38-9-7-35)11-24(30-23)31-26-28-16-22(39-26)25-32-34-36(33-25)20-4-2-1-3-5-20/h1-5,10-11,16,19,21,37H,6-9,12-15,17H2,(H2,28,29,30,31).

What are the key properties of 6-[[4-(morpholin-4-ylmethyl)-6-[[5-(2-phenyltetrazol-5-yl)-1,3-thiazol-2-yl]amino]-2-pyridinyl]amino]spiro[3.3]heptan-2-ol?

6-[[4-(morpholin-4-ylmethyl)-6-[[5-(2-phenyltetrazol-5-yl)-1,3-thiazol-2-yl]amino]-2-pyridinyl]amino]spiro[3.3]heptan-2-ol has a molecular weight of 545.67 g/mol, XLogP of 3.47, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-(morpholin-4-ylmethyl)-6-[[5-(2-phenyltetrazol-5-yl)-1,3-thiazol-2-yl]amino]-2-pyridinyl]amino]spiro[3.3]heptan-2-ol is sourced from PubChem (CID 163265417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 163265417 — identifiers, structure, computed properties (public domain)

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