2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-fluorobenzoic acid

C15H18FN5O2 — CID 169378243

IUPAC2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-fluorobenzoic acid
SMILESNC1=NC2(CCCCC2)N(c2cc(F)ccc2C(=O)O)C(N)=N1
InChIInChI=1S/C15H18FN5O2/c16-9-4-5-10(12(22)23)11(8-9)21-14(18)19-13(17)20-15(21)6-2-1-3-7-15/h4-5,8H,1-3,6-7H2,(H,22,23)(H4,17,18,19,20)
InChIKeyLIPMVXPFAONJCR-UHFFFAOYSA-N
MW319.34 g/mol
LogP1.63
Rot. Bonds2

About 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-fluorobenzoic acid

2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-fluorobenzoic acid (PubChem CID 169378243) has the molecular formula C15H18FN5O2 and a molecular weight of 319.34 g/mol. Its IUPAC name is 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-fluorobenzoic acid
PubChem CID169378243
Molecular FormulaC15H18FN5O2
Molecular Weight319.34 g/mol
Exact Mass319.14
IUPAC Name2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-fluorobenzoic acid
SMILESNC1=NC2(CCCCC2)N(c2cc(F)ccc2C(=O)O)C(N)=N1
InChIInChI=1S/C15H18FN5O2/c16-9-4-5-10(12(22)23)11(8-9)21-14(18)19-13(17)20-15(21)6-2-1-3-7-15/h4-5,8H,1-3,6-7H2,(H,22,23)(H4,17,18,19,20)
InChIKeyLIPMVXPFAONJCR-UHFFFAOYSA-N
XLogP1.63
TPSA117.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-fluorophenyl]-phenylmethanone
CID 169374115
4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2-fluorobenzoic acid
CID 169373660
2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-5-iodobenzoic acid
CID 169373966
1-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-methylphenyl]ethanone
CID 169377769
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)-3-fluorophenol
CID 169373675
4-chloro-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-methylbenzoic acid
CID 169375360
3,5-dichloro-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)benzoic acid
CID 169373806
5-(3,4-difluoro-2-methylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169375741
5-(3-fluoro-2-methylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169373620
5-(2-fluoro-4-methylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169373563
5-(2,6-difluorophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169373513

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-fluorobenzoic acid?
The IUPAC name of 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-fluorobenzoic acid (CID 169378243) is 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-fluorobenzoic acid.
What is the SMILES notation for 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-fluorobenzoic acid?
The canonical SMILES for 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-fluorobenzoic acid is NC1=NC2(CCCCC2)N(c2cc(F)ccc2C(=O)O)C(N)=N1.
What is the InChIKey of 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-fluorobenzoic acid?
The InChIKey is LIPMVXPFAONJCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FN5O2/c16-9-4-5-10(12(22)23)11(8-9)21-14(18)19-13(17)20-15(21)6-2-1-3-7-15/h4-5,8H,1-3,6-7H2,(H,22,23)(H4,17,18,19,20).
What are the key properties of 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-fluorobenzoic acid?
2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-fluorobenzoic acid has a molecular weight of 319.34 g/mol, XLogP of 1.63, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-fluorobenzoic acid is sourced from PubChem (CID 169378243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).