5-[2-[(1-ethyl-3-methylpyrazol-4-yl)methoxy]phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine

C21H29N7O — CID 169376824

IUPAC5-[2-[(1-ethyl-3-methylpyrazol-4-yl)methoxy]phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
SMILESCCn1cc(COc2ccccc2N2C(N)=NC(N)=NC23CCCCC3)c(C)n1
InChIInChI=1S/C21H29N7O/c1-3-27-13-16(15(2)26-27)14-29-18-10-6-5-9-17(18)28-20(23)24-19(22)25-21(28)11-7-4-8-12-21/h5-6,9-10,13H,3-4,7-8,11-12,14H2,1-2H3,(H4,22,23,24,25)
InChIKeyBJTIKYMPSSDPEB-UHFFFAOYSA-N
MW395.51 g/mol
LogP2.90
Rot. Bonds5

About 5-[2-[(1-ethyl-3-methylpyrazol-4-yl)methoxy]phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine

5-[2-[(1-ethyl-3-methylpyrazol-4-yl)methoxy]phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine (PubChem CID 169376824) has the molecular formula C21H29N7O and a molecular weight of 395.51 g/mol. Its IUPAC name is 5-[2-[(1-ethyl-3-methylpyrazol-4-yl)methoxy]phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine.

Molecular Properties

Compound Name5-[2-[(1-ethyl-3-methylpyrazol-4-yl)methoxy]phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
PubChem CID169376824
Molecular FormulaC21H29N7O
Molecular Weight395.51 g/mol
Exact Mass395.24
IUPAC Name5-[2-[(1-ethyl-3-methylpyrazol-4-yl)methoxy]phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
SMILESCCn1cc(COc2ccccc2N2C(N)=NC(N)=NC23CCCCC3)c(C)n1
InChIInChI=1S/C21H29N7O/c1-3-27-13-16(15(2)26-27)14-29-18-10-6-5-9-17(18)28-20(23)24-19(22)25-21(28)11-7-4-8-12-21/h5-6,9-10,13H,3-4,7-8,11-12,14H2,1-2H3,(H4,22,23,24,25)
InChIKeyBJTIKYMPSSDPEB-UHFFFAOYSA-N
XLogP2.90
TPSA107.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(1-ethyl-3-methylpyrazol-4-yl)methoxy]phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The IUPAC name of 5-[2-[(1-ethyl-3-methylpyrazol-4-yl)methoxy]phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine (CID 169376824) is 5-[2-[(1-ethyl-3-methylpyrazol-4-yl)methoxy]phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine.
What is the SMILES notation for 5-[2-[(1-ethyl-3-methylpyrazol-4-yl)methoxy]phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The canonical SMILES for 5-[2-[(1-ethyl-3-methylpyrazol-4-yl)methoxy]phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine is CCn1cc(COc2ccccc2N2C(N)=NC(N)=NC23CCCCC3)c(C)n1.
What is the InChIKey of 5-[2-[(1-ethyl-3-methylpyrazol-4-yl)methoxy]phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The InChIKey is BJTIKYMPSSDPEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N7O/c1-3-27-13-16(15(2)26-27)14-29-18-10-6-5-9-17(18)28-20(23)24-19(22)25-21(28)11-7-4-8-12-21/h5-6,9-10,13H,3-4,7-8,11-12,14H2,1-2H3,(H4,22,23,24,25).
What are the key properties of 5-[2-[(1-ethyl-3-methylpyrazol-4-yl)methoxy]phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
5-[2-[(1-ethyl-3-methylpyrazol-4-yl)methoxy]phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine has a molecular weight of 395.51 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(1-ethyl-3-methylpyrazol-4-yl)methoxy]phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine is sourced from PubChem (CID 169376824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).