5-(5-chloro-2-imidazol-1-ylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine

C17H20ClN7 — CID 169378229

IUPAC5-(5-chloro-2-imidazol-1-ylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
SMILESNC1=NC2(CCCCC2)N(c2cc(Cl)ccc2-n2ccnc2)C(N)=N1
InChIInChI=1S/C17H20ClN7/c18-12-4-5-13(24-9-8-21-11-24)14(10-12)25-16(20)22-15(19)23-17(25)6-2-1-3-7-17/h4-5,8-11H,1-3,6-7H2,(H4,19,20,22,23)
InChIKeyYAORBCJKVQGPBR-UHFFFAOYSA-N
MW357.85 g/mol
LogP2.64
Rot. Bonds2

About 5-(5-chloro-2-imidazol-1-ylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine

5-(5-chloro-2-imidazol-1-ylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine (PubChem CID 169378229) has the molecular formula C17H20ClN7 and a molecular weight of 357.85 g/mol. Its IUPAC name is 5-(5-chloro-2-imidazol-1-ylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine.

Molecular Properties

Compound Name5-(5-chloro-2-imidazol-1-ylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
PubChem CID169378229
Molecular FormulaC17H20ClN7
Molecular Weight357.85 g/mol
Exact Mass357.15
IUPAC Name5-(5-chloro-2-imidazol-1-ylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
SMILESNC1=NC2(CCCCC2)N(c2cc(Cl)ccc2-n2ccnc2)C(N)=N1
InChIInChI=1S/C17H20ClN7/c18-12-4-5-13(24-9-8-21-11-24)14(10-12)25-16(20)22-15(19)23-17(25)6-2-1-3-7-17/h4-5,8-11H,1-3,6-7H2,(H4,19,20,22,23)
InChIKeyYAORBCJKVQGPBR-UHFFFAOYSA-N
XLogP2.64
TPSA97.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.85
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

5-chloro-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-N-methylbenzamide
CID 169374632
5-(5-chloro-2-propylsulfonylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169375856
4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-3-fluorophenol
CID 169373675
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-(5-bromo-2-chlorophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169373637
5-(2-chloro-4-fluoro-5-iodophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169377929
6-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2,3-difluorobenzonitrile
CID 169377205
5-(5-bromo-4-chloro-2-methylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169374201
5-(2-bromo-4,5-difluorophenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine
CID 169373694
2,6-dichloro-4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenol
CID 169378221
4-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-2,3-dimethylphenol
CID 169375793
3-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)-4-fluorobenzenesulfonic acid
CID 169374980

Frequently Asked Questions

What is the IUPAC name of 5-(5-chloro-2-imidazol-1-ylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The IUPAC name of 5-(5-chloro-2-imidazol-1-ylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine (CID 169378229) is 5-(5-chloro-2-imidazol-1-ylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine.
What is the SMILES notation for 5-(5-chloro-2-imidazol-1-ylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The canonical SMILES for 5-(5-chloro-2-imidazol-1-ylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine is NC1=NC2(CCCCC2)N(c2cc(Cl)ccc2-n2ccnc2)C(N)=N1.
What is the InChIKey of 5-(5-chloro-2-imidazol-1-ylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
The InChIKey is YAORBCJKVQGPBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN7/c18-12-4-5-13(24-9-8-21-11-24)14(10-12)25-16(20)22-15(19)23-17(25)6-2-1-3-7-17/h4-5,8-11H,1-3,6-7H2,(H4,19,20,22,23).
What are the key properties of 5-(5-chloro-2-imidazol-1-ylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine?
5-(5-chloro-2-imidazol-1-ylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine has a molecular weight of 357.85 g/mol, XLogP of 2.64, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-chloro-2-imidazol-1-ylphenyl)-1,3,5-triazaspiro[5.5]undeca-1,3-diene-2,4-diamine is sourced from PubChem (CID 169378229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).