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-methoxyethoxy)benzonitrile

C24H31FN6O2 — CID 71811252

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-methoxyethoxy)benzonitrile
SMILESCOCCOc1ccc(Nc2ncc(F)c(N[C@@H]3C[C@@H]4CCCN4C(C)(C)C3)n2)cc1C#N
InChIInChI=1S/C24H31FN6O2/c1-24(2)13-18(12-19-5-4-8-31(19)24)28-22-20(25)15-27-23(30-22)29-17-6-7-21(16(11-17)14-26)33-10-9-32-3/h6-7,11,15,18-19H,4-5,8-10,12-13H2,1-3H3,(H2,27,28,29,30)/t18-,19+/m1/s1
InChIKeyVJNVZCKXESHMCK-MOPGFXCFSA-N
MW454.55 g/mol
LogP4.07
Rot. Bonds8

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-methoxyethoxy)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-methoxyethoxy)benzonitrile (PubChem CID 71811252) has the molecular formula C24H31FN6O2 and a molecular weight of 454.55 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-methoxyethoxy)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-methoxyethoxy)benzonitrile
PubChem CID71811252
Molecular FormulaC24H31FN6O2
Molecular Weight454.55 g/mol
Exact Mass454.25
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-methoxyethoxy)benzonitrile
SMILESCOCCOc1ccc(Nc2ncc(F)c(N[C@@H]3C[C@@H]4CCCN4C(C)(C)C3)n2)cc1C#N
InChIInChI=1S/C24H31FN6O2/c1-24(2)13-18(12-19-5-4-8-31(19)24)28-22-20(25)15-27-23(30-22)29-17-6-7-21(16(11-17)14-26)33-10-9-32-3/h6-7,11,15,18-19H,4-5,8-10,12-13H2,1-3H3,(H2,27,28,29,30)/t18-,19+/m1/s1
InChIKeyVJNVZCKXESHMCK-MOPGFXCFSA-N
XLogP4.07
TPSA95.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.55
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-methoxyethoxy)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-methoxyethoxy)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-methoxyethoxy)benzonitrile (CID 71811252) 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-methoxyethoxy)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-methoxyethoxy)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-methoxyethoxy)benzonitrile is COCCOc1ccc(Nc2ncc(F)c(N[C@@H]3C[C@@H]4CCCN4C(C)(C)C3)n2)cc1C#N.
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-methoxyethoxy)benzonitrile?
The InChIKey is VJNVZCKXESHMCK-MOPGFXCFSA-N. The full InChI is InChI=1S/C24H31FN6O2/c1-24(2)13-18(12-19-5-4-8-31(19)24)28-22-20(25)15-27-23(30-22)29-17-6-7-21(16(11-17)14-26)33-10-9-32-3/h6-7,11,15,18-19H,4-5,8-10,12-13H2,1-3H3,(H2,27,28,29,30)/t18-,19+/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-methoxyethoxy)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-methoxyethoxy)benzonitrile has a molecular weight of 454.55 g/mol, XLogP of 4.07, 8 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-methoxyethoxy)benzonitrile is sourced from PubChem (CID 71811252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).