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

C19H29N5O — CID 169375543

IUPAC3-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]pentan-3-ol
SMILESCCC(O)(CC)c1ccccc1N1C(N)=NC(N)=NC12CCCCC2
InChIInChI=1S/C19H29N5O/c1-3-18(25,4-2)14-10-6-7-11-15(14)24-17(21)22-16(20)23-19(24)12-8-5-9-13-19/h6-7,10-11,25H,3-5,8-9,12-13H2,1-2H3,(H4,20,21,22,23)
InChIKeyDLEOQACYPGVCGV-UHFFFAOYSA-N
MW343.48 g/mol
LogP2.80
Rot. Bonds4

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

3-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]pentan-3-ol (PubChem CID 169375543) has the molecular formula C19H29N5O and a molecular weight of 343.48 g/mol. Its IUPAC name is 3-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]pentan-3-ol.

Molecular Properties

Compound Name3-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]pentan-3-ol
PubChem CID169375543
Molecular FormulaC19H29N5O
Molecular Weight343.48 g/mol
Exact Mass343.24
IUPAC Name3-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]pentan-3-ol
SMILESCCC(O)(CC)c1ccccc1N1C(N)=NC(N)=NC12CCCCC2
InChIInChI=1S/C19H29N5O/c1-3-18(25,4-2)14-10-6-7-11-15(14)24-17(21)22-16(20)23-19(24)12-8-5-9-13-19/h6-7,10-11,25H,3-5,8-9,12-13H2,1-2H3,(H4,20,21,22,23)
InChIKeyDLEOQACYPGVCGV-UHFFFAOYSA-N
XLogP2.80
TPSA100.23 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.48
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]pentan-3-ol?
The IUPAC name of 3-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]pentan-3-ol (CID 169375543) is 3-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]pentan-3-ol.
What is the SMILES notation for 3-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]pentan-3-ol?
The canonical SMILES for 3-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]pentan-3-ol is CCC(O)(CC)c1ccccc1N1C(N)=NC(N)=NC12CCCCC2.
What is the InChIKey of 3-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]pentan-3-ol?
The InChIKey is DLEOQACYPGVCGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O/c1-3-18(25,4-2)14-10-6-7-11-15(14)24-17(21)22-16(20)23-19(24)12-8-5-9-13-19/h6-7,10-11,25H,3-5,8-9,12-13H2,1-2H3,(H4,20,21,22,23).
What are the key properties of 3-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]pentan-3-ol?
3-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]pentan-3-ol has a molecular weight of 343.48 g/mol, XLogP of 2.80, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2,4-diamino-1,3,5-triazaspiro[5.5]undeca-1,3-dien-5-yl)phenyl]pentan-3-ol is sourced from PubChem (CID 169375543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).