4-(2,6-diazaspiro[3.4]octan-6-yl)-6-(5-methyl-1H-indazol-4-yl)-2-(2-pyrrolidin-1-ylethoxy)pyrimidine-5-carbonitrile

C25H30N8O — CID 146330535

IUPAC4-(2,6-diazaspiro[3.4]octan-6-yl)-6-(5-methyl-1H-indazol-4-yl)-2-(2-pyrrolidin-1-ylethoxy)pyrimidine-5-carbonitrile
SMILESCc1ccc2[nH]ncc2c1-c1nc(OCCN2CCCC2)nc(N2CCC3(CNC3)C2)c1C#N
InChIInChI=1S/C25H30N8O/c1-17-4-5-20-19(13-28-31-20)21(17)22-18(12-26)23(33-9-6-25(16-33)14-27-15-25)30-24(29-22)34-11-10-32-7-2-3-8-32/h4-5,13,27H,2-3,6-11,14-16H2,1H3,(H,28,31)
InChIKeyHWQQWWLICSYHOI-UHFFFAOYSA-N
MW458.57 g/mol
LogP2.47
Rot. Bonds6

About 4-(2,6-diazaspiro[3.4]octan-6-yl)-6-(5-methyl-1H-indazol-4-yl)-2-(2-pyrrolidin-1-ylethoxy)pyrimidine-5-carbonitrile

4-(2,6-diazaspiro[3.4]octan-6-yl)-6-(5-methyl-1H-indazol-4-yl)-2-(2-pyrrolidin-1-ylethoxy)pyrimidine-5-carbonitrile (PubChem CID 146330535) has the molecular formula C25H30N8O and a molecular weight of 458.57 g/mol. Its IUPAC name is 4-(2,6-diazaspiro[3.4]octan-6-yl)-6-(5-methyl-1H-indazol-4-yl)-2-(2-pyrrolidin-1-ylethoxy)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(2,6-diazaspiro[3.4]octan-6-yl)-6-(5-methyl-1H-indazol-4-yl)-2-(2-pyrrolidin-1-ylethoxy)pyrimidine-5-carbonitrile
PubChem CID146330535
Molecular FormulaC25H30N8O
Molecular Weight458.57 g/mol
Exact Mass458.25
IUPAC Name4-(2,6-diazaspiro[3.4]octan-6-yl)-6-(5-methyl-1H-indazol-4-yl)-2-(2-pyrrolidin-1-ylethoxy)pyrimidine-5-carbonitrile
SMILESCc1ccc2[nH]ncc2c1-c1nc(OCCN2CCCC2)nc(N2CCC3(CNC3)C2)c1C#N
InChIInChI=1S/C25H30N8O/c1-17-4-5-20-19(13-28-31-20)21(17)22-18(12-26)23(33-9-6-25(16-33)14-27-15-25)30-24(29-22)34-11-10-32-7-2-3-8-32/h4-5,13,27H,2-3,6-11,14-16H2,1H3,(H,28,31)
InChIKeyHWQQWWLICSYHOI-UHFFFAOYSA-N
XLogP2.47
TPSA105.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-(2,6-diazaspiro[3.4]octan-6-yl)-6-(5-methyl-1H-indazol-4-yl)-2-(2-pyrrolidin-1-ylethoxy)pyrimidine-5-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2,6-diazaspiro[3.4]octan-6-yl)-6-(5-methyl-1H-indazol-4-yl)-2-(2-pyrrolidin-1-ylethoxy)pyrimidine-5-carbonitrile?
The IUPAC name of 4-(2,6-diazaspiro[3.4]octan-6-yl)-6-(5-methyl-1H-indazol-4-yl)-2-(2-pyrrolidin-1-ylethoxy)pyrimidine-5-carbonitrile (CID 146330535) is 4-(2,6-diazaspiro[3.4]octan-6-yl)-6-(5-methyl-1H-indazol-4-yl)-2-(2-pyrrolidin-1-ylethoxy)pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(2,6-diazaspiro[3.4]octan-6-yl)-6-(5-methyl-1H-indazol-4-yl)-2-(2-pyrrolidin-1-ylethoxy)pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(2,6-diazaspiro[3.4]octan-6-yl)-6-(5-methyl-1H-indazol-4-yl)-2-(2-pyrrolidin-1-ylethoxy)pyrimidine-5-carbonitrile is Cc1ccc2[nH]ncc2c1-c1nc(OCCN2CCCC2)nc(N2CCC3(CNC3)C2)c1C#N.
What is the InChIKey of 4-(2,6-diazaspiro[3.4]octan-6-yl)-6-(5-methyl-1H-indazol-4-yl)-2-(2-pyrrolidin-1-ylethoxy)pyrimidine-5-carbonitrile?
The InChIKey is HWQQWWLICSYHOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N8O/c1-17-4-5-20-19(13-28-31-20)21(17)22-18(12-26)23(33-9-6-25(16-33)14-27-15-25)30-24(29-22)34-11-10-32-7-2-3-8-32/h4-5,13,27H,2-3,6-11,14-16H2,1H3,(H,28,31).
What are the key properties of 4-(2,6-diazaspiro[3.4]octan-6-yl)-6-(5-methyl-1H-indazol-4-yl)-2-(2-pyrrolidin-1-ylethoxy)pyrimidine-5-carbonitrile?
4-(2,6-diazaspiro[3.4]octan-6-yl)-6-(5-methyl-1H-indazol-4-yl)-2-(2-pyrrolidin-1-ylethoxy)pyrimidine-5-carbonitrile has a molecular weight of 458.57 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-diazaspiro[3.4]octan-6-yl)-6-(5-methyl-1H-indazol-4-yl)-2-(2-pyrrolidin-1-ylethoxy)pyrimidine-5-carbonitrile is sourced from PubChem (CID 146330535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).