5-cyclopentyl-7-[4-(4-methylpiperazin-1-yl)anilino]tetrazolo[1,5-f]pteridin-4-one

C22H26N10O — CID 155551714

IUPAC5-cyclopentyl-7-[4-(4-methylpiperazin-1-yl)anilino]tetrazolo[1,5-f]pteridin-4-one
SMILESCN1CCN(c2ccc(Nc3ncc4c(n3)n(C3CCCC3)c(=O)c3nnnn34)cc2)CC1
InChIInChI=1S/C22H26N10O/c1-29-10-12-30(13-11-29)16-8-6-15(7-9-16)24-22-23-14-18-19(25-22)31(17-4-2-3-5-17)21(33)20-26-27-28-32(18)20/h6-9,14,17H,2-5,10-13H2,1H3,(H,23,24,25)
InChIKeyOZKYIAGBJJSMJI-UHFFFAOYSA-N
MW446.52 g/mol
LogP1.84
Rot. Bonds4

About 5-cyclopentyl-7-[4-(4-methylpiperazin-1-yl)anilino]tetrazolo[1,5-f]pteridin-4-one

5-cyclopentyl-7-[4-(4-methylpiperazin-1-yl)anilino]tetrazolo[1,5-f]pteridin-4-one (PubChem CID 155551714) has the molecular formula C22H26N10O and a molecular weight of 446.52 g/mol. Its IUPAC name is 5-cyclopentyl-7-[4-(4-methylpiperazin-1-yl)anilino]tetrazolo[1,5-f]pteridin-4-one.

Molecular Properties

Compound Name5-cyclopentyl-7-[4-(4-methylpiperazin-1-yl)anilino]tetrazolo[1,5-f]pteridin-4-one
PubChem CID155551714
Molecular FormulaC22H26N10O
Molecular Weight446.52 g/mol
Exact Mass446.23
IUPAC Name5-cyclopentyl-7-[4-(4-methylpiperazin-1-yl)anilino]tetrazolo[1,5-f]pteridin-4-one
SMILESCN1CCN(c2ccc(Nc3ncc4c(n3)n(C3CCCC3)c(=O)c3nnnn34)cc2)CC1
InChIInChI=1S/C22H26N10O/c1-29-10-12-30(13-11-29)16-8-6-15(7-9-16)24-22-23-14-18-19(25-22)31(17-4-2-3-5-17)21(33)20-26-27-28-32(18)20/h6-9,14,17H,2-5,10-13H2,1H3,(H,23,24,25)
InChIKeyOZKYIAGBJJSMJI-UHFFFAOYSA-N
XLogP1.84
TPSA109.37 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.52
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopentyl-7-[4-(4-methylpiperazin-1-yl)anilino]tetrazolo[1,5-f]pteridin-4-one?
The IUPAC name of 5-cyclopentyl-7-[4-(4-methylpiperazin-1-yl)anilino]tetrazolo[1,5-f]pteridin-4-one (CID 155551714) is 5-cyclopentyl-7-[4-(4-methylpiperazin-1-yl)anilino]tetrazolo[1,5-f]pteridin-4-one.
What is the SMILES notation for 5-cyclopentyl-7-[4-(4-methylpiperazin-1-yl)anilino]tetrazolo[1,5-f]pteridin-4-one?
The canonical SMILES for 5-cyclopentyl-7-[4-(4-methylpiperazin-1-yl)anilino]tetrazolo[1,5-f]pteridin-4-one is CN1CCN(c2ccc(Nc3ncc4c(n3)n(C3CCCC3)c(=O)c3nnnn34)cc2)CC1.
What is the InChIKey of 5-cyclopentyl-7-[4-(4-methylpiperazin-1-yl)anilino]tetrazolo[1,5-f]pteridin-4-one?
The InChIKey is OZKYIAGBJJSMJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N10O/c1-29-10-12-30(13-11-29)16-8-6-15(7-9-16)24-22-23-14-18-19(25-22)31(17-4-2-3-5-17)21(33)20-26-27-28-32(18)20/h6-9,14,17H,2-5,10-13H2,1H3,(H,23,24,25).
What are the key properties of 5-cyclopentyl-7-[4-(4-methylpiperazin-1-yl)anilino]tetrazolo[1,5-f]pteridin-4-one?
5-cyclopentyl-7-[4-(4-methylpiperazin-1-yl)anilino]tetrazolo[1,5-f]pteridin-4-one has a molecular weight of 446.52 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopentyl-7-[4-(4-methylpiperazin-1-yl)anilino]tetrazolo[1,5-f]pteridin-4-one is sourced from PubChem (CID 155551714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).