2-[3-[2-(4-tert-butylanilino)pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]propan-2-ol

C23H26N6O — CID 155568970

IUPAC2-[3-[2-(4-tert-butylanilino)pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]propan-2-ol
SMILESCC(C)(C)c1ccc(Nc2nccc(-c3c(C(C)(C)O)nn4ncccc34)n2)cc1
InChIInChI=1S/C23H26N6O/c1-22(2,3)15-8-10-16(11-9-15)26-21-24-14-12-17(27-21)19-18-7-6-13-25-29(18)28-20(19)23(4,5)30/h6-14,30H,1-5H3,(H,24,26,27)
InChIKeyLISUKYVUUMYMLK-UHFFFAOYSA-N
MW402.50 g/mol
LogP4.45
Rot. Bonds4

About 2-[3-[2-(4-tert-butylanilino)pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]propan-2-ol

2-[3-[2-(4-tert-butylanilino)pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]propan-2-ol (PubChem CID 155568970) has the molecular formula C23H26N6O and a molecular weight of 402.50 g/mol. Its IUPAC name is 2-[3-[2-(4-tert-butylanilino)pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]propan-2-ol.

Molecular Properties

Compound Name2-[3-[2-(4-tert-butylanilino)pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]propan-2-ol
PubChem CID155568970
Molecular FormulaC23H26N6O
Molecular Weight402.50 g/mol
Exact Mass402.22
IUPAC Name2-[3-[2-(4-tert-butylanilino)pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]propan-2-ol
SMILESCC(C)(C)c1ccc(Nc2nccc(-c3c(C(C)(C)O)nn4ncccc34)n2)cc1
InChIInChI=1S/C23H26N6O/c1-22(2,3)15-8-10-16(11-9-15)26-21-24-14-12-17(27-21)19-18-7-6-13-25-29(18)28-20(19)23(4,5)30/h6-14,30H,1-5H3,(H,24,26,27)
InChIKeyLISUKYVUUMYMLK-UHFFFAOYSA-N
XLogP4.45
TPSA88.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.50
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(4-tert-butylanilino)pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]propan-2-ol?
The IUPAC name of 2-[3-[2-(4-tert-butylanilino)pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]propan-2-ol (CID 155568970) is 2-[3-[2-(4-tert-butylanilino)pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]propan-2-ol.
What is the SMILES notation for 2-[3-[2-(4-tert-butylanilino)pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]propan-2-ol?
The canonical SMILES for 2-[3-[2-(4-tert-butylanilino)pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]propan-2-ol is CC(C)(C)c1ccc(Nc2nccc(-c3c(C(C)(C)O)nn4ncccc34)n2)cc1.
What is the InChIKey of 2-[3-[2-(4-tert-butylanilino)pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]propan-2-ol?
The InChIKey is LISUKYVUUMYMLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6O/c1-22(2,3)15-8-10-16(11-9-15)26-21-24-14-12-17(27-21)19-18-7-6-13-25-29(18)28-20(19)23(4,5)30/h6-14,30H,1-5H3,(H,24,26,27).
What are the key properties of 2-[3-[2-(4-tert-butylanilino)pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]propan-2-ol?
2-[3-[2-(4-tert-butylanilino)pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]propan-2-ol has a molecular weight of 402.50 g/mol, XLogP of 4.45, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(4-tert-butylanilino)pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]propan-2-ol is sourced from PubChem (CID 155568970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).