2-cyclopropyl-5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3H-isoindol-1-one

C19H24N6O — CID 169376432

IUPAC2-cyclopropyl-5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3H-isoindol-1-one
SMILESNC1=NC2(CCCCC2)N(c2ccc3c(c2)CN(C2CC2)C3=O)C(N)=N1
InChIInChI=1S/C19H24N6O/c20-17-22-18(21)25(19(23-17)8-2-1-3-9-19)14-6-7-15-12(10-14)11-24(16(15)26)13-4-5-13/h6-7,10,13H,1-5,8-9,11H2,(H4,20,21,22,23)
InChIKeySGYWEWOKUULXSO-UHFFFAOYSA-N
MW352.44 g/mol
LogP1.91
Rot. Bonds2

About 2-cyclopropyl-5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3H-isoindol-1-one

2-cyclopropyl-5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3H-isoindol-1-one (PubChem CID 169376432) has the molecular formula C19H24N6O and a molecular weight of 352.44 g/mol. Its IUPAC name is 2-cyclopropyl-5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-cyclopropyl-5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3H-isoindol-1-one
PubChem CID169376432
Molecular FormulaC19H24N6O
Molecular Weight352.44 g/mol
Exact Mass352.20
IUPAC Name2-cyclopropyl-5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3H-isoindol-1-one
SMILESNC1=NC2(CCCCC2)N(c2ccc3c(c2)CN(C2CC2)C3=O)C(N)=N1
InChIInChI=1S/C19H24N6O/c20-17-22-18(21)25(19(23-17)8-2-1-3-9-19)14-6-7-15-12(10-14)11-24(16(15)26)13-4-5-13/h6-7,10,13H,1-5,8-9,11H2,(H4,20,21,22,23)
InChIKeySGYWEWOKUULXSO-UHFFFAOYSA-N
XLogP1.91
TPSA100.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-(2,3-dihydro-1H-inden-5-yl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169373872
5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-naphthalen-2-ylisoindole-1,3-dione
CID 169377026
5-(4-bromophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine chloride
CID 21177168
4-[3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-1,2-dimethyl-1,2,4-triazolidine-3,5-dione
CID 169377651
6-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-1,3,3-trimethylindol-2-one
CID 169376401
5-phenyl-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride
CID 2843847
2-bromo-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoic acid
CID 169376493
4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzenesulfinic acid
CID 169376707
2-[4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]sulfanylacetic acid
CID 169376446
5-(4-tritylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169378313
5-(2-ethyl-3H-benzimidazol-5-yl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169375091
5-[2-(2-chlorophenyl)-1,3-benzoxazol-6-yl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169375915

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3H-isoindol-1-one?
The IUPAC name of 2-cyclopropyl-5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3H-isoindol-1-one (CID 169376432) is 2-cyclopropyl-5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3H-isoindol-1-one.
What is the SMILES notation for 2-cyclopropyl-5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3H-isoindol-1-one?
The canonical SMILES for 2-cyclopropyl-5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3H-isoindol-1-one is NC1=NC2(CCCCC2)N(c2ccc3c(c2)CN(C2CC2)C3=O)C(N)=N1.
What is the InChIKey of 2-cyclopropyl-5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3H-isoindol-1-one?
The InChIKey is SGYWEWOKUULXSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O/c20-17-22-18(21)25(19(23-17)8-2-1-3-9-19)14-6-7-15-12(10-14)11-24(16(15)26)13-4-5-13/h6-7,10,13H,1-5,8-9,11H2,(H4,20,21,22,23).
What are the key properties of 2-cyclopropyl-5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3H-isoindol-1-one?
2-cyclopropyl-5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3H-isoindol-1-one has a molecular weight of 352.44 g/mol, XLogP of 1.91, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-5-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3H-isoindol-1-one is sourced from PubChem (CID 169376432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).