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

C17H19F6N5O — CID 169374799

IUPAC2-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESNC1=NC2(CCCCC2)N(c2ccccc2C(O)(C(F)(F)F)C(F)(F)F)C(N)=N1
InChIInChI=1S/C17H19F6N5O/c18-16(19,20)15(29,17(21,22)23)10-6-2-3-7-11(10)28-13(25)26-12(24)27-14(28)8-4-1-5-9-14/h2-3,6-7,29H,1,4-5,8-9H2,(H4,24,25,26,27)
InChIKeyWDNKOANKNZKHIA-UHFFFAOYSA-N
MW423.36 g/mol
LogP3.11
Rot. Bonds2

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

2-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (PubChem CID 169374799) has the molecular formula C17H19F6N5O and a molecular weight of 423.36 g/mol. Its IUPAC name is 2-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.

Molecular Properties

Compound Name2-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
PubChem CID169374799
Molecular FormulaC17H19F6N5O
Molecular Weight423.36 g/mol
Exact Mass423.15
IUPAC Name2-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol
SMILESNC1=NC2(CCCCC2)N(c2ccccc2C(O)(C(F)(F)F)C(F)(F)F)C(N)=N1
InChIInChI=1S/C17H19F6N5O/c18-16(19,20)15(29,17(21,22)23)10-6-2-3-7-11(10)28-13(25)26-12(24)27-14(28)8-4-1-5-9-14/h2-3,6-7,29H,1,4-5,8-9H2,(H4,24,25,26,27)
InChIKeyWDNKOANKNZKHIA-UHFFFAOYSA-N
XLogP3.11
TPSA100.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.36
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 2-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol with MolForge

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Related Compounds

3-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]pentan-3-ol
CID 169375543
5-[2-fluoro-6-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169373996
4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-fluorophenol
CID 169373675
5-(2,6-difluorophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169373513
5-(3-fluoro-2-methylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169373620
1-[5-chloro-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-1-phenylpropan-1-ol
CID 169376657
5-[2-[3-(trifluoromethyl)pyrazol-1-yl]phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169377541
5-(2-propan-2-ylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169378039
5-(3,4-difluoro-2-methylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169375741
5-(2-fluoro-4-methylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169373563
5-[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169375553
5-phenyl-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine;hydrochloride
CID 2843847

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The IUPAC name of 2-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol (CID 169374799) is 2-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol.
What is the SMILES notation for 2-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The canonical SMILES for 2-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is NC1=NC2(CCCCC2)N(c2ccccc2C(O)(C(F)(F)F)C(F)(F)F)C(N)=N1.
What is the InChIKey of 2-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
The InChIKey is WDNKOANKNZKHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F6N5O/c18-16(19,20)15(29,17(21,22)23)10-6-2-3-7-11(10)28-13(25)26-12(24)27-14(28)8-4-1-5-9-14/h2-3,6-7,29H,1,4-5,8-9H2,(H4,24,25,26,27).
What are the key properties of 2-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol?
2-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol has a molecular weight of 423.36 g/mol, XLogP of 3.11, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-1,1,1,3,3,3-hexafluoropropan-2-ol is sourced from PubChem (CID 169374799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).