4-[4-(2,8-diazaspiro[4.5]decan-8-yl)-5-methyl-1-(2-methylindazol-5-yl)-6-oxopyrimidin-2-yl]-2-fluorobenzonitrile

C28H28FN7O — CID 129125412

IUPAC4-[4-(2,8-diazaspiro[4.5]decan-8-yl)-5-methyl-1-(2-methylindazol-5-yl)-6-oxopyrimidin-2-yl]-2-fluorobenzonitrile
SMILESCc1c(N2CCC3(CCNC3)CC2)nc(-c2ccc(C#N)c(F)c2)n(-c2ccc3nn(C)cc3c2)c1=O
InChIInChI=1S/C28H28FN7O/c1-18-25(35-11-8-28(9-12-35)7-10-31-17-28)32-26(19-3-4-20(15-30)23(29)14-19)36(27(18)37)22-5-6-24-21(13-22)16-34(2)33-24/h3-6,13-14,16,31H,7-12,17H2,1-2H3
InChIKeySOSINFKMCAOCAM-UHFFFAOYSA-N
MW497.58 g/mol
LogP3.69
Rot. Bonds3

About 4-[4-(2,8-diazaspiro[4.5]decan-8-yl)-5-methyl-1-(2-methylindazol-5-yl)-6-oxopyrimidin-2-yl]-2-fluorobenzonitrile

4-[4-(2,8-diazaspiro[4.5]decan-8-yl)-5-methyl-1-(2-methylindazol-5-yl)-6-oxopyrimidin-2-yl]-2-fluorobenzonitrile (PubChem CID 129125412) has the molecular formula C28H28FN7O and a molecular weight of 497.58 g/mol. Its IUPAC name is 4-[4-(2,8-diazaspiro[4.5]decan-8-yl)-5-methyl-1-(2-methylindazol-5-yl)-6-oxopyrimidin-2-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[4-(2,8-diazaspiro[4.5]decan-8-yl)-5-methyl-1-(2-methylindazol-5-yl)-6-oxopyrimidin-2-yl]-2-fluorobenzonitrile
PubChem CID129125412
Molecular FormulaC28H28FN7O
Molecular Weight497.58 g/mol
Exact Mass497.23
IUPAC Name4-[4-(2,8-diazaspiro[4.5]decan-8-yl)-5-methyl-1-(2-methylindazol-5-yl)-6-oxopyrimidin-2-yl]-2-fluorobenzonitrile
SMILESCc1c(N2CCC3(CCNC3)CC2)nc(-c2ccc(C#N)c(F)c2)n(-c2ccc3nn(C)cc3c2)c1=O
InChIInChI=1S/C28H28FN7O/c1-18-25(35-11-8-28(9-12-35)7-10-31-17-28)32-26(19-3-4-20(15-30)23(29)14-19)36(27(18)37)22-5-6-24-21(13-22)16-34(2)33-24/h3-6,13-14,16,31H,7-12,17H2,1-2H3
InChIKeySOSINFKMCAOCAM-UHFFFAOYSA-N
XLogP3.69
TPSA91.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.58
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,8-diazaspiro[4.5]decan-8-yl)-5-methyl-1-(2-methylindazol-5-yl)-6-oxopyrimidin-2-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[4-(2,8-diazaspiro[4.5]decan-8-yl)-5-methyl-1-(2-methylindazol-5-yl)-6-oxopyrimidin-2-yl]-2-fluorobenzonitrile (CID 129125412) is 4-[4-(2,8-diazaspiro[4.5]decan-8-yl)-5-methyl-1-(2-methylindazol-5-yl)-6-oxopyrimidin-2-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[4-(2,8-diazaspiro[4.5]decan-8-yl)-5-methyl-1-(2-methylindazol-5-yl)-6-oxopyrimidin-2-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[4-(2,8-diazaspiro[4.5]decan-8-yl)-5-methyl-1-(2-methylindazol-5-yl)-6-oxopyrimidin-2-yl]-2-fluorobenzonitrile is Cc1c(N2CCC3(CCNC3)CC2)nc(-c2ccc(C#N)c(F)c2)n(-c2ccc3nn(C)cc3c2)c1=O.
What is the InChIKey of 4-[4-(2,8-diazaspiro[4.5]decan-8-yl)-5-methyl-1-(2-methylindazol-5-yl)-6-oxopyrimidin-2-yl]-2-fluorobenzonitrile?
The InChIKey is SOSINFKMCAOCAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN7O/c1-18-25(35-11-8-28(9-12-35)7-10-31-17-28)32-26(19-3-4-20(15-30)23(29)14-19)36(27(18)37)22-5-6-24-21(13-22)16-34(2)33-24/h3-6,13-14,16,31H,7-12,17H2,1-2H3.
What are the key properties of 4-[4-(2,8-diazaspiro[4.5]decan-8-yl)-5-methyl-1-(2-methylindazol-5-yl)-6-oxopyrimidin-2-yl]-2-fluorobenzonitrile?
4-[4-(2,8-diazaspiro[4.5]decan-8-yl)-5-methyl-1-(2-methylindazol-5-yl)-6-oxopyrimidin-2-yl]-2-fluorobenzonitrile has a molecular weight of 497.58 g/mol, XLogP of 3.69, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,8-diazaspiro[4.5]decan-8-yl)-5-methyl-1-(2-methylindazol-5-yl)-6-oxopyrimidin-2-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 129125412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).