5-[[4-[[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2-(2-oxa-7-azaspiro[3.5]nonan-7-yl)benzonitrile

C28H36FN7O — CID 121289722

IUPAC5-[[4-[[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2-(2-oxa-7-azaspiro[3.5]nonan-7-yl)benzonitrile
SMILESCC1(C)C[C@H](Nc2nc(Nc3ccc(N4CCC5(CC4)COC5)c(C#N)c3)ncc2F)C[C@@H]2CCCN21
InChIInChI=1S/C28H36FN7O/c1-27(2)14-21(13-22-4-3-9-36(22)27)32-25-23(29)16-31-26(34-25)33-20-5-6-24(19(12-20)15-30)35-10-7-28(8-11-35)17-37-18-28/h5-6,12,16,21-22H,3-4,7-11,13-14,17-18H2,1-2H3,(H2,31,32,33,34)/t21-,22+/m1/s1
InChIKeyXNUYXBDRLBGYMB-YADHBBJMSA-N
MW505.64 g/mol
LogP4.67
Rot. Bonds5

About 5-[[4-[[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2-(2-oxa-7-azaspiro[3.5]nonan-7-yl)benzonitrile

5-[[4-[[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2-(2-oxa-7-azaspiro[3.5]nonan-7-yl)benzonitrile (PubChem CID 121289722) has the molecular formula C28H36FN7O and a molecular weight of 505.64 g/mol. Its IUPAC name is 5-[[4-[[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2-(2-oxa-7-azaspiro[3.5]nonan-7-yl)benzonitrile.

Molecular Properties

Compound Name5-[[4-[[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2-(2-oxa-7-azaspiro[3.5]nonan-7-yl)benzonitrile
PubChem CID121289722
Molecular FormulaC28H36FN7O
Molecular Weight505.64 g/mol
Exact Mass505.30
IUPAC Name5-[[4-[[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2-(2-oxa-7-azaspiro[3.5]nonan-7-yl)benzonitrile
SMILESCC1(C)C[C@H](Nc2nc(Nc3ccc(N4CCC5(CC4)COC5)c(C#N)c3)ncc2F)C[C@@H]2CCCN21
InChIInChI=1S/C28H36FN7O/c1-27(2)14-21(13-22-4-3-9-36(22)27)32-25-23(29)16-31-26(34-25)33-20-5-6-24(19(12-20)15-30)35-10-7-28(8-11-35)17-37-18-28/h5-6,12,16,21-22H,3-4,7-11,13-14,17-18H2,1-2H3,(H2,31,32,33,34)/t21-,22+/m1/s1
InChIKeyXNUYXBDRLBGYMB-YADHBBJMSA-N
XLogP4.67
TPSA89.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.64
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 5-[[4-[[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2-(2-oxa-7-azaspiro[3.5]nonan-7-yl)benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2-(2-oxa-7-azaspiro[3.5]nonan-7-yl)benzonitrile?
The IUPAC name of 5-[[4-[[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2-(2-oxa-7-azaspiro[3.5]nonan-7-yl)benzonitrile (CID 121289722) is 5-[[4-[[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2-(2-oxa-7-azaspiro[3.5]nonan-7-yl)benzonitrile.
What is the SMILES notation for 5-[[4-[[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2-(2-oxa-7-azaspiro[3.5]nonan-7-yl)benzonitrile?
The canonical SMILES for 5-[[4-[[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2-(2-oxa-7-azaspiro[3.5]nonan-7-yl)benzonitrile is CC1(C)C[C@H](Nc2nc(Nc3ccc(N4CCC5(CC4)COC5)c(C#N)c3)ncc2F)C[C@@H]2CCCN21.
What is the InChIKey of 5-[[4-[[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2-(2-oxa-7-azaspiro[3.5]nonan-7-yl)benzonitrile?
The InChIKey is XNUYXBDRLBGYMB-YADHBBJMSA-N. The full InChI is InChI=1S/C28H36FN7O/c1-27(2)14-21(13-22-4-3-9-36(22)27)32-25-23(29)16-31-26(34-25)33-20-5-6-24(19(12-20)15-30)35-10-7-28(8-11-35)17-37-18-28/h5-6,12,16,21-22H,3-4,7-11,13-14,17-18H2,1-2H3,(H2,31,32,33,34)/t21-,22+/m1/s1.
What are the key properties of 5-[[4-[[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2-(2-oxa-7-azaspiro[3.5]nonan-7-yl)benzonitrile?
5-[[4-[[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2-(2-oxa-7-azaspiro[3.5]nonan-7-yl)benzonitrile has a molecular weight of 505.64 g/mol, XLogP of 4.67, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[[(7R,8aS)-5,5-dimethyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-7-yl]amino]-5-fluoropyrimidin-2-yl]amino]-2-(2-oxa-7-azaspiro[3.5]nonan-7-yl)benzonitrile is sourced from PubChem (CID 121289722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).