6-[6-[3-(tert-butylamino)-3-methylpyrrolidin-1-yl]pyridazin-3-yl]-2-methyl-1,3-benzoxazol-5-ol

C21H27N5O2 — CID 167504005

IUPAC6-[6-[3-(tert-butylamino)-3-methylpyrrolidin-1-yl]pyridazin-3-yl]-2-methyl-1,3-benzoxazol-5-ol
SMILESCc1nc2cc(O)c(-c3ccc(N4CCC(C)(NC(C)(C)C)C4)nn3)cc2o1
InChIInChI=1S/C21H27N5O2/c1-13-22-16-11-17(27)14(10-18(16)28-13)15-6-7-19(24-23-15)26-9-8-21(5,12-26)25-20(2,3)4/h6-7,10-11,25,27H,8-9,12H2,1-5H3
InChIKeyNRPSPFVSXKAXNC-UHFFFAOYSA-N
MW381.48 g/mol
LogP3.66
Rot. Bonds3

About 6-[6-[3-(tert-butylamino)-3-methylpyrrolidin-1-yl]pyridazin-3-yl]-2-methyl-1,3-benzoxazol-5-ol

6-[6-[3-(tert-butylamino)-3-methylpyrrolidin-1-yl]pyridazin-3-yl]-2-methyl-1,3-benzoxazol-5-ol (PubChem CID 167504005) has the molecular formula C21H27N5O2 and a molecular weight of 381.48 g/mol. Its IUPAC name is 6-[6-[3-(tert-butylamino)-3-methylpyrrolidin-1-yl]pyridazin-3-yl]-2-methyl-1,3-benzoxazol-5-ol.

Molecular Properties

Compound Name6-[6-[3-(tert-butylamino)-3-methylpyrrolidin-1-yl]pyridazin-3-yl]-2-methyl-1,3-benzoxazol-5-ol
PubChem CID167504005
Molecular FormulaC21H27N5O2
Molecular Weight381.48 g/mol
Exact Mass381.22
IUPAC Name6-[6-[3-(tert-butylamino)-3-methylpyrrolidin-1-yl]pyridazin-3-yl]-2-methyl-1,3-benzoxazol-5-ol
SMILESCc1nc2cc(O)c(-c3ccc(N4CCC(C)(NC(C)(C)C)C4)nn3)cc2o1
InChIInChI=1S/C21H27N5O2/c1-13-22-16-11-17(27)14(10-18(16)28-13)15-6-7-19(24-23-15)26-9-8-21(5,12-26)25-20(2,3)4/h6-7,10-11,25,27H,8-9,12H2,1-5H3
InChIKeyNRPSPFVSXKAXNC-UHFFFAOYSA-N
XLogP3.66
TPSA87.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[6-[3-(tert-butylamino)-3-methylpyrrolidin-1-yl]pyridazin-3-yl]-2-methyl-1,3-benzoxazol-5-ol?
The IUPAC name of 6-[6-[3-(tert-butylamino)-3-methylpyrrolidin-1-yl]pyridazin-3-yl]-2-methyl-1,3-benzoxazol-5-ol (CID 167504005) is 6-[6-[3-(tert-butylamino)-3-methylpyrrolidin-1-yl]pyridazin-3-yl]-2-methyl-1,3-benzoxazol-5-ol.
What is the SMILES notation for 6-[6-[3-(tert-butylamino)-3-methylpyrrolidin-1-yl]pyridazin-3-yl]-2-methyl-1,3-benzoxazol-5-ol?
The canonical SMILES for 6-[6-[3-(tert-butylamino)-3-methylpyrrolidin-1-yl]pyridazin-3-yl]-2-methyl-1,3-benzoxazol-5-ol is Cc1nc2cc(O)c(-c3ccc(N4CCC(C)(NC(C)(C)C)C4)nn3)cc2o1.
What is the InChIKey of 6-[6-[3-(tert-butylamino)-3-methylpyrrolidin-1-yl]pyridazin-3-yl]-2-methyl-1,3-benzoxazol-5-ol?
The InChIKey is NRPSPFVSXKAXNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5O2/c1-13-22-16-11-17(27)14(10-18(16)28-13)15-6-7-19(24-23-15)26-9-8-21(5,12-26)25-20(2,3)4/h6-7,10-11,25,27H,8-9,12H2,1-5H3.
What are the key properties of 6-[6-[3-(tert-butylamino)-3-methylpyrrolidin-1-yl]pyridazin-3-yl]-2-methyl-1,3-benzoxazol-5-ol?
6-[6-[3-(tert-butylamino)-3-methylpyrrolidin-1-yl]pyridazin-3-yl]-2-methyl-1,3-benzoxazol-5-ol has a molecular weight of 381.48 g/mol, XLogP of 3.66, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[3-(tert-butylamino)-3-methylpyrrolidin-1-yl]pyridazin-3-yl]-2-methyl-1,3-benzoxazol-5-ol is sourced from PubChem (CID 167504005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).