1-amino-2-methylpropan-2-ol;4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-2-methylbutan-2-ol;1,4-dichloropyrido[3,4-d]pyridazine

C23H28Cl3N7O2 — CID 164958031

IUPAC1-amino-2-methylpropan-2-ol;4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-2-methylbutan-2-ol;1,4-dichloropyrido[3,4-d]pyridazine
SMILESCC(C)(O)CCc1nnc(Cl)c2ccncc12.CC(C)(O)CN.Clc1nnc(Cl)c2cnccc12
InChIInChI=1S/C12H14ClN3O.C7H3Cl2N3.C4H11NO/c1-12(2,17)5-3-10-9-7-14-6-4-8(9)11(13)16-15-10;8-6-4-1-2-10-3-5(4)7(9)12-11-6;1-4(2,6)3-5/h4,6-7,17H,3,5H2,1-2H3;1-3H;6H,3,5H2,1-2H3
InChIKeyBLBFWGZLYVKKRJ-UHFFFAOYSA-N
MW540.88 g/mol
LogP4.43
Rot. Bonds4

About 1-amino-2-methylpropan-2-ol;4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-2-methylbutan-2-ol;1,4-dichloropyrido[3,4-d]pyridazine

1-amino-2-methylpropan-2-ol;4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-2-methylbutan-2-ol;1,4-dichloropyrido[3,4-d]pyridazine (PubChem CID 164958031) has the molecular formula C23H28Cl3N7O2 and a molecular weight of 540.88 g/mol. Its IUPAC name is 1-amino-2-methylpropan-2-ol;4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-2-methylbutan-2-ol;1,4-dichloropyrido[3,4-d]pyridazine.

Molecular Properties

Compound Name1-amino-2-methylpropan-2-ol;4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-2-methylbutan-2-ol;1,4-dichloropyrido[3,4-d]pyridazine
PubChem CID164958031
Molecular FormulaC23H28Cl3N7O2
Molecular Weight540.88 g/mol
Exact Mass539.14
IUPAC Name1-amino-2-methylpropan-2-ol;4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-2-methylbutan-2-ol;1,4-dichloropyrido[3,4-d]pyridazine
SMILESCC(C)(O)CCc1nnc(Cl)c2ccncc12.CC(C)(O)CN.Clc1nnc(Cl)c2cnccc12
InChIInChI=1S/C12H14ClN3O.C7H3Cl2N3.C4H11NO/c1-12(2,17)5-3-10-9-7-14-6-4-8(9)11(13)16-15-10;8-6-4-1-2-10-3-5(4)7(9)12-11-6;1-4(2,6)3-5/h4,6-7,17H,3,5H2,1-2H3;1-3H;6H,3,5H2,1-2H3
InChIKeyBLBFWGZLYVKKRJ-UHFFFAOYSA-N
XLogP4.43
TPSA143.82 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.88
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-amino-2-methylpropan-2-ol;4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-2-methylbutan-2-ol;1,4-dichloropyrido[3,4-d]pyridazine?
The IUPAC name of 1-amino-2-methylpropan-2-ol;4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-2-methylbutan-2-ol;1,4-dichloropyrido[3,4-d]pyridazine (CID 164958031) is 1-amino-2-methylpropan-2-ol;4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-2-methylbutan-2-ol;1,4-dichloropyrido[3,4-d]pyridazine.
What is the SMILES notation for 1-amino-2-methylpropan-2-ol;4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-2-methylbutan-2-ol;1,4-dichloropyrido[3,4-d]pyridazine?
The canonical SMILES for 1-amino-2-methylpropan-2-ol;4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-2-methylbutan-2-ol;1,4-dichloropyrido[3,4-d]pyridazine is CC(C)(O)CCc1nnc(Cl)c2ccncc12.CC(C)(O)CN.Clc1nnc(Cl)c2cnccc12.
What is the InChIKey of 1-amino-2-methylpropan-2-ol;4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-2-methylbutan-2-ol;1,4-dichloropyrido[3,4-d]pyridazine?
The InChIKey is BLBFWGZLYVKKRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O.C7H3Cl2N3.C4H11NO/c1-12(2,17)5-3-10-9-7-14-6-4-8(9)11(13)16-15-10;8-6-4-1-2-10-3-5(4)7(9)12-11-6;1-4(2,6)3-5/h4,6-7,17H,3,5H2,1-2H3;1-3H;6H,3,5H2,1-2H3.
What are the key properties of 1-amino-2-methylpropan-2-ol;4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-2-methylbutan-2-ol;1,4-dichloropyrido[3,4-d]pyridazine?
1-amino-2-methylpropan-2-ol;4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-2-methylbutan-2-ol;1,4-dichloropyrido[3,4-d]pyridazine has a molecular weight of 540.88 g/mol, XLogP of 4.43, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-methylpropan-2-ol;4-(1-chloropyrido[3,4-d]pyridazin-4-yl)-2-methylbutan-2-ol;1,4-dichloropyrido[3,4-d]pyridazine is sourced from PubChem (CID 164958031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).