[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-(2,2,6,6-tetramethylpiperidin-1-yl)methanone

C24H36N6O — CID 169377406

IUPAC[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-(2,2,6,6-tetramethylpiperidin-1-yl)methanone
SMILESCC1(C)CCCC(C)(C)N1C(=O)c1ccc(N2C(N)=NC(N)=NC23CCCCC3)cc1
InChIInChI=1S/C24H36N6O/c1-22(2)13-8-14-23(3,4)30(22)19(31)17-9-11-18(12-10-17)29-21(26)27-20(25)28-24(29)15-6-5-7-16-24/h9-12H,5-8,13-16H2,1-4H3,(H4,25,26,27,28)
InChIKeyGECWPAGRXKKYKN-UHFFFAOYSA-N
MW424.59 g/mol
LogP3.98
Rot. Bonds2

About [4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-(2,2,6,6-tetramethylpiperidin-1-yl)methanone

[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-(2,2,6,6-tetramethylpiperidin-1-yl)methanone (PubChem CID 169377406) has the molecular formula C24H36N6O and a molecular weight of 424.59 g/mol. Its IUPAC name is [4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-(2,2,6,6-tetramethylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-(2,2,6,6-tetramethylpiperidin-1-yl)methanone
PubChem CID169377406
Molecular FormulaC24H36N6O
Molecular Weight424.59 g/mol
Exact Mass424.30
IUPAC Name[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-(2,2,6,6-tetramethylpiperidin-1-yl)methanone
SMILESCC1(C)CCCC(C)(C)N1C(=O)c1ccc(N2C(N)=NC(N)=NC23CCCCC3)cc1
InChIInChI=1S/C24H36N6O/c1-22(2)13-8-14-23(3,4)30(22)19(31)17-9-11-18(12-10-17)29-21(26)27-20(25)28-24(29)15-6-5-7-16-24/h9-12H,5-8,13-16H2,1-4H3,(H4,25,26,27,28)
InChIKeyGECWPAGRXKKYKN-UHFFFAOYSA-N
XLogP3.98
TPSA100.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.59
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-(2,2,6,6-tetramethylpiperidin-1-yl)methanone?
The IUPAC name of [4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-(2,2,6,6-tetramethylpiperidin-1-yl)methanone (CID 169377406) is [4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-(2,2,6,6-tetramethylpiperidin-1-yl)methanone.
What is the SMILES notation for [4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-(2,2,6,6-tetramethylpiperidin-1-yl)methanone?
The canonical SMILES for [4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-(2,2,6,6-tetramethylpiperidin-1-yl)methanone is CC1(C)CCCC(C)(C)N1C(=O)c1ccc(N2C(N)=NC(N)=NC23CCCCC3)cc1.
What is the InChIKey of [4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-(2,2,6,6-tetramethylpiperidin-1-yl)methanone?
The InChIKey is GECWPAGRXKKYKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N6O/c1-22(2)13-8-14-23(3,4)30(22)19(31)17-9-11-18(12-10-17)29-21(26)27-20(25)28-24(29)15-6-5-7-16-24/h9-12H,5-8,13-16H2,1-4H3,(H4,25,26,27,28).
What are the key properties of [4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-(2,2,6,6-tetramethylpiperidin-1-yl)methanone?
[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-(2,2,6,6-tetramethylpiperidin-1-yl)methanone has a molecular weight of 424.59 g/mol, XLogP of 3.98, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-(2,2,6,6-tetramethylpiperidin-1-yl)methanone is sourced from PubChem (CID 169377406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).