3-[4-[[4-[[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2-(tetrazol-1-yl)phenoxy]propan-1-ol

C24H32FN9O2 — CID 71811284

About 3-[4-[[4-[[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2-(tetrazol-1-yl)phenoxy]propan-1-ol

3-[4-[[4-[[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2-(tetrazol-1-yl)phenoxy]propan-1-ol (PubChem CID 71811284) has the molecular formula C24H32FN9O2 and a molecular weight of 497.58 g/mol. Its IUPAC name is 3-[4-[[4-[[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2-(tetrazol-1-yl)phenoxy]propan-1-ol.

Molecular Properties

• Compound Name: 3-[4-[[4-[[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2-(tetrazol-1-yl)phenoxy]propan-1-ol
• PubChem CID: 71811284
• Molecular Formula: C24H32FN9O2
• Molecular Weight: 497.58 g/mol
• Exact Mass: 497.27
• IUPAC Name: 3-[4-[[4-[[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2-(tetrazol-1-yl)phenoxy]propan-1-ol
• SMILES: CC1(C)C[C@H](Nc2nc(Nc3ccc(OCCCO)c(-n4cnnn4)c3)ncc2F)C[C@@H]2CCCN21
• InChI: InChI=1S/C24H32FN9O2/c1-24(2)13-17(11-18-5-3-8-33(18)24)28-22-19(25)14-26-23(30-22)29-16-6-7-21(36-10-4-9-35)20(12-16)34-15-27-31-32-34/h6-7,12,14-15,17-18,35H,3-5,8-11,13H2,1-2H3,(H2,26,28,29,30)/t17-,18+/m1/s1
• InChIKey: PWDDRWHQJQYYAK-MSOLQXFVSA-N
• XLogP: 2.91
• TPSA: 126.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.58
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-[[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2-(tetrazol-1-yl)phenoxy]propan-1-ol?

The IUPAC name of 3-[4-[[4-[[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2-(tetrazol-1-yl)phenoxy]propan-1-ol (CID 71811284) is 3-[4-[[4-[[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2-(tetrazol-1-yl)phenoxy]propan-1-ol.

What is the SMILES notation for 3-[4-[[4-[[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2-(tetrazol-1-yl)phenoxy]propan-1-ol?

The canonical SMILES for 3-[4-[[4-[[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2-(tetrazol-1-yl)phenoxy]propan-1-ol is CC1(C)C[C@H](Nc2nc(Nc3ccc(OCCCO)c(-n4cnnn4)c3)ncc2F)C[C@@H]2CCCN21.

What is the InChIKey of 3-[4-[[4-[[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2-(tetrazol-1-yl)phenoxy]propan-1-ol?

The InChIKey is PWDDRWHQJQYYAK-MSOLQXFVSA-N. The full InChI is InChI=1S/C24H32FN9O2/c1-24(2)13-17(11-18-5-3-8-33(18)24)28-22-19(25)14-26-23(30-22)29-16-6-7-21(36-10-4-9-35)20(12-16)34-15-27-31-32-34/h6-7,12,14-15,17-18,35H,3-5,8-11,13H2,1-2H3,(H2,26,28,29,30)/t17-,18+/m1/s1.

What are the key properties of 3-[4-[[4-[[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2-(tetrazol-1-yl)phenoxy]propan-1-ol?

3-[4-[[4-[[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2-(tetrazol-1-yl)phenoxy]propan-1-ol has a molecular weight of 497.58 g/mol, XLogP of 2.91, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[4-[[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2-(tetrazol-1-yl)phenoxy]propan-1-ol is sourced from PubChem (CID 71811284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).