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

C23H28ClN5O — CID 169376657

IUPAC1-[5-chloro-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-1-phenylpropan-1-ol
SMILESCCC(O)(c1ccccc1)c1cc(Cl)ccc1N1C(N)=NC(N)=NC12CCCCC2
InChIInChI=1S/C23H28ClN5O/c1-2-23(30,16-9-5-3-6-10-16)18-15-17(24)11-12-19(18)29-21(26)27-20(25)28-22(29)13-7-4-8-14-22/h3,5-6,9-12,15,30H,2,4,7-8,13-14H2,1H3,(H4,25,26,27,28)
InChIKeyDZWFOTTUIUAFOJ-UHFFFAOYSA-N
MW425.96 g/mol
LogP4.10
Rot. Bonds4

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

1-[5-chloro-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-1-phenylpropan-1-ol (PubChem CID 169376657) has the molecular formula C23H28ClN5O and a molecular weight of 425.96 g/mol. Its IUPAC name is 1-[5-chloro-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-1-phenylpropan-1-ol.

Molecular Properties

Compound Name1-[5-chloro-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-1-phenylpropan-1-ol
PubChem CID169376657
Molecular FormulaC23H28ClN5O
Molecular Weight425.96 g/mol
Exact Mass425.20
IUPAC Name1-[5-chloro-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-1-phenylpropan-1-ol
SMILESCCC(O)(c1ccccc1)c1cc(Cl)ccc1N1C(N)=NC(N)=NC12CCCCC2
InChIInChI=1S/C23H28ClN5O/c1-2-23(30,16-9-5-3-6-10-16)18-15-17(24)11-12-19(18)29-21(26)27-20(25)28-22(29)13-7-4-8-14-22/h3,5-6,9-12,15,30H,2,4,7-8,13-14H2,1H3,(H4,25,26,27,28)
InChIKeyDZWFOTTUIUAFOJ-UHFFFAOYSA-N
XLogP4.10
TPSA100.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.96
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-chloro-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-1-phenylpropan-1-ol?
The IUPAC name of 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) is 1-[5-chloro-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-1-phenylpropan-1-ol.
What is the SMILES notation for 1-[5-chloro-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-1-phenylpropan-1-ol?
The canonical SMILES for 1-[5-chloro-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-1-phenylpropan-1-ol is CCC(O)(c1ccccc1)c1cc(Cl)ccc1N1C(N)=NC(N)=NC12CCCCC2.
What is the InChIKey of 1-[5-chloro-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-1-phenylpropan-1-ol?
The InChIKey is DZWFOTTUIUAFOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN5O/c1-2-23(30,16-9-5-3-6-10-16)18-15-17(24)11-12-19(18)29-21(26)27-20(25)28-22(29)13-7-4-8-14-22/h3,5-6,9-12,15,30H,2,4,7-8,13-14H2,1H3,(H4,25,26,27,28).
What are the key properties of 1-[5-chloro-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-1-phenylpropan-1-ol?
1-[5-chloro-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-1-phenylpropan-1-ol has a molecular weight of 425.96 g/mol, XLogP of 4.10, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-chloro-2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]-1-phenylpropan-1-ol is sourced from PubChem (CID 169376657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).