5-chloro-2-[4-(oxolan-3-ylamino)pyrido[3,4-d]pyridazin-1-yl]phenol

C17H15ClN4O2 — CID 171553769

IUPAC5-chloro-2-[4-(oxolan-3-ylamino)pyrido[3,4-d]pyridazin-1-yl]phenol
SMILESOc1cc(Cl)ccc1-c1nnc(NC2CCOC2)c2cnccc12
InChIInChI=1S/C17H15ClN4O2/c18-10-1-2-13(15(23)7-10)16-12-3-5-19-8-14(12)17(22-21-16)20-11-4-6-24-9-11/h1-3,5,7-8,11,23H,4,6,9H2,(H,20,22)
InChIKeyBPCRUMVHUSBBSX-UHFFFAOYSA-N
MW342.79 g/mol
LogP3.25
Rot. Bonds3

About 5-chloro-2-[4-(oxolan-3-ylamino)pyrido[3,4-d]pyridazin-1-yl]phenol

5-chloro-2-[4-(oxolan-3-ylamino)pyrido[3,4-d]pyridazin-1-yl]phenol (PubChem CID 171553769) has the molecular formula C17H15ClN4O2 and a molecular weight of 342.79 g/mol. Its IUPAC name is 5-chloro-2-[4-(oxolan-3-ylamino)pyrido[3,4-d]pyridazin-1-yl]phenol.

Molecular Properties

Compound Name5-chloro-2-[4-(oxolan-3-ylamino)pyrido[3,4-d]pyridazin-1-yl]phenol
PubChem CID171553769
Molecular FormulaC17H15ClN4O2
Molecular Weight342.79 g/mol
Exact Mass342.09
IUPAC Name5-chloro-2-[4-(oxolan-3-ylamino)pyrido[3,4-d]pyridazin-1-yl]phenol
SMILESOc1cc(Cl)ccc1-c1nnc(NC2CCOC2)c2cnccc12
InChIInChI=1S/C17H15ClN4O2/c18-10-1-2-13(15(23)7-10)16-12-3-5-19-8-14(12)17(22-21-16)20-11-4-6-24-9-11/h1-3,5,7-8,11,23H,4,6,9H2,(H,20,22)
InChIKeyBPCRUMVHUSBBSX-UHFFFAOYSA-N
XLogP3.25
TPSA80.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.79
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[4-(oxolan-3-ylamino)pyrido[3,4-d]pyridazin-1-yl]phenol?
The IUPAC name of 5-chloro-2-[4-(oxolan-3-ylamino)pyrido[3,4-d]pyridazin-1-yl]phenol (CID 171553769) is 5-chloro-2-[4-(oxolan-3-ylamino)pyrido[3,4-d]pyridazin-1-yl]phenol.
What is the SMILES notation for 5-chloro-2-[4-(oxolan-3-ylamino)pyrido[3,4-d]pyridazin-1-yl]phenol?
The canonical SMILES for 5-chloro-2-[4-(oxolan-3-ylamino)pyrido[3,4-d]pyridazin-1-yl]phenol is Oc1cc(Cl)ccc1-c1nnc(NC2CCOC2)c2cnccc12.
What is the InChIKey of 5-chloro-2-[4-(oxolan-3-ylamino)pyrido[3,4-d]pyridazin-1-yl]phenol?
The InChIKey is BPCRUMVHUSBBSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4O2/c18-10-1-2-13(15(23)7-10)16-12-3-5-19-8-14(12)17(22-21-16)20-11-4-6-24-9-11/h1-3,5,7-8,11,23H,4,6,9H2,(H,20,22).
What are the key properties of 5-chloro-2-[4-(oxolan-3-ylamino)pyrido[3,4-d]pyridazin-1-yl]phenol?
5-chloro-2-[4-(oxolan-3-ylamino)pyrido[3,4-d]pyridazin-1-yl]phenol has a molecular weight of 342.79 g/mol, XLogP of 3.25, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[4-(oxolan-3-ylamino)pyrido[3,4-d]pyridazin-1-yl]phenol is sourced from PubChem (CID 171553769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).