N-[5-chloro-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-fluorophenyl]acetamide

C16H20ClFN6O — CID 169374574

IUPACN-[5-chloro-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-fluorophenyl]acetamide
SMILESCC(=O)Nc1cc(Cl)c(F)cc1N1C(N)=NC(N)=NC12CCCCC2
InChIInChI=1S/C16H20ClFN6O/c1-9(25)21-12-7-10(17)11(18)8-13(12)24-15(20)22-14(19)23-16(24)5-3-2-4-6-16/h7-8H,2-6H2,1H3,(H,21,25)(H4,19,20,22,23)
InChIKeySUUOVYBOIOFZLL-UHFFFAOYSA-N
MW366.83 g/mol
LogP2.55
Rot. Bonds2

About N-[5-chloro-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-fluorophenyl]acetamide

N-[5-chloro-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-fluorophenyl]acetamide (PubChem CID 169374574) has the molecular formula C16H20ClFN6O and a molecular weight of 366.83 g/mol. Its IUPAC name is N-[5-chloro-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-fluorophenyl]acetamide.

Molecular Properties

Compound NameN-[5-chloro-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-fluorophenyl]acetamide
PubChem CID169374574
Molecular FormulaC16H20ClFN6O
Molecular Weight366.83 g/mol
Exact Mass366.14
IUPAC NameN-[5-chloro-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-fluorophenyl]acetamide
SMILESCC(=O)Nc1cc(Cl)c(F)cc1N1C(N)=NC(N)=NC12CCCCC2
InChIInChI=1S/C16H20ClFN6O/c1-9(25)21-12-7-10(17)11(18)8-13(12)24-15(20)22-14(19)23-16(24)5-3-2-4-6-16/h7-8H,2-6H2,1H3,(H,21,25)(H4,19,20,22,23)
InChIKeySUUOVYBOIOFZLL-UHFFFAOYSA-N
XLogP2.55
TPSA109.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.83
LogP ≤ 52.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[5-chloro-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-fluorophenyl]acetamide?
The IUPAC name of N-[5-chloro-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-fluorophenyl]acetamide (CID 169374574) is N-[5-chloro-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-fluorophenyl]acetamide.
What is the SMILES notation for N-[5-chloro-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-fluorophenyl]acetamide?
The canonical SMILES for N-[5-chloro-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-fluorophenyl]acetamide is CC(=O)Nc1cc(Cl)c(F)cc1N1C(N)=NC(N)=NC12CCCCC2.
What is the InChIKey of N-[5-chloro-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-fluorophenyl]acetamide?
The InChIKey is SUUOVYBOIOFZLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClFN6O/c1-9(25)21-12-7-10(17)11(18)8-13(12)24-15(20)22-14(19)23-16(24)5-3-2-4-6-16/h7-8H,2-6H2,1H3,(H,21,25)(H4,19,20,22,23).
What are the key properties of N-[5-chloro-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-fluorophenyl]acetamide?
N-[5-chloro-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-fluorophenyl]acetamide has a molecular weight of 366.83 g/mol, XLogP of 2.55, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-chloro-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-fluorophenyl]acetamide is sourced from PubChem (CID 169374574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).