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

C21H30N6O — CID 169377959

IUPAC[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-(4-methylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)c2ccc(N3C(N)=NC(N)=NC34CCCCC4)cc2)CC1
InChIInChI=1S/C21H30N6O/c1-15-9-13-26(14-10-15)18(28)16-5-7-17(8-6-16)27-20(23)24-19(22)25-21(27)11-3-2-4-12-21/h5-8,15H,2-4,9-14H2,1H3,(H4,22,23,24,25)
InChIKeySSCSFPOFKMZUHA-UHFFFAOYSA-N
MW382.51 g/mol
LogP2.67
Rot. Bonds2

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

[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-(4-methylpiperidin-1-yl)methanone (PubChem CID 169377959) has the molecular formula C21H30N6O and a molecular weight of 382.51 g/mol. Its IUPAC name is [4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-(4-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-(4-methylpiperidin-1-yl)methanone
PubChem CID169377959
Molecular FormulaC21H30N6O
Molecular Weight382.51 g/mol
Exact Mass382.25
IUPAC Name[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-(4-methylpiperidin-1-yl)methanone
SMILESCC1CCN(C(=O)c2ccc(N3C(N)=NC(N)=NC34CCCCC4)cc2)CC1
InChIInChI=1S/C21H30N6O/c1-15-9-13-26(14-10-15)18(28)16-5-7-17(8-6-16)27-20(23)24-19(22)25-21(27)11-3-2-4-12-21/h5-8,15H,2-4,9-14H2,1H3,(H4,22,23,24,25)
InChIKeySSCSFPOFKMZUHA-UHFFFAOYSA-N
XLogP2.67
TPSA100.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 52.67
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]-(4-methylpiperidin-1-yl)methanone?
The IUPAC name of [4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-(4-methylpiperidin-1-yl)methanone (CID 169377959) is [4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-(4-methylpiperidin-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]-(4-methylpiperidin-1-yl)methanone?
The canonical SMILES for [4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-(4-methylpiperidin-1-yl)methanone is CC1CCN(C(=O)c2ccc(N3C(N)=NC(N)=NC34CCCCC4)cc2)CC1.
What is the InChIKey of [4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-(4-methylpiperidin-1-yl)methanone?
The InChIKey is SSCSFPOFKMZUHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O/c1-15-9-13-26(14-10-15)18(28)16-5-7-17(8-6-16)27-20(23)24-19(22)25-21(27)11-3-2-4-12-21/h5-8,15H,2-4,9-14H2,1H3,(H4,22,23,24,25).
What are the key properties of [4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-(4-methylpiperidin-1-yl)methanone?
[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-(4-methylpiperidin-1-yl)methanone has a molecular weight of 382.51 g/mol, XLogP of 2.67, 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]-(4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 169377959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).