2-[6-amino-5-[4-[4-(1-cyclohexylpiperidin-4-yl)pyrimidin-2-yl]-3-ethyl-5-methylpiperazin-1-yl]pyridazin-3-yl]phenol

C32H44N8O — CID 174367371

IUPAC2-[6-amino-5-[4-[4-(1-cyclohexylpiperidin-4-yl)pyrimidin-2-yl]-3-ethyl-5-methylpiperazin-1-yl]pyridazin-3-yl]phenol
SMILESCCC1CN(c2cc(-c3ccccc3O)nnc2N)CC(C)N1c1nccc(C2CCN(C3CCCCC3)CC2)n1
InChIInChI=1S/C32H44N8O/c1-3-24-21-39(29-19-28(36-37-31(29)33)26-11-7-8-12-30(26)41)20-22(2)40(24)32-34-16-13-27(35-32)23-14-17-38(18-15-23)25-9-5-4-6-10-25/h7-8,11-13,16,19,22-25,41H,3-6,9-10,14-15,17-18,20-21H2,1-2H3,(H2,33,37)
InChIKeyUXTRBQKSLOHBIK-UHFFFAOYSA-N
MW556.76 g/mol
LogP5.23
Rot. Bonds6

About 2-[6-amino-5-[4-[4-(1-cyclohexylpiperidin-4-yl)pyrimidin-2-yl]-3-ethyl-5-methylpiperazin-1-yl]pyridazin-3-yl]phenol

2-[6-amino-5-[4-[4-(1-cyclohexylpiperidin-4-yl)pyrimidin-2-yl]-3-ethyl-5-methylpiperazin-1-yl]pyridazin-3-yl]phenol (PubChem CID 174367371) has the molecular formula C32H44N8O and a molecular weight of 556.76 g/mol. Its IUPAC name is 2-[6-amino-5-[4-[4-(1-cyclohexylpiperidin-4-yl)pyrimidin-2-yl]-3-ethyl-5-methylpiperazin-1-yl]pyridazin-3-yl]phenol.

Molecular Properties

Compound Name2-[6-amino-5-[4-[4-(1-cyclohexylpiperidin-4-yl)pyrimidin-2-yl]-3-ethyl-5-methylpiperazin-1-yl]pyridazin-3-yl]phenol
PubChem CID174367371
Molecular FormulaC32H44N8O
Molecular Weight556.76 g/mol
Exact Mass556.36
IUPAC Name2-[6-amino-5-[4-[4-(1-cyclohexylpiperidin-4-yl)pyrimidin-2-yl]-3-ethyl-5-methylpiperazin-1-yl]pyridazin-3-yl]phenol
SMILESCCC1CN(c2cc(-c3ccccc3O)nnc2N)CC(C)N1c1nccc(C2CCN(C3CCCCC3)CC2)n1
InChIInChI=1S/C32H44N8O/c1-3-24-21-39(29-19-28(36-37-31(29)33)26-11-7-8-12-30(26)41)20-22(2)40(24)32-34-16-13-27(35-32)23-14-17-38(18-15-23)25-9-5-4-6-10-25/h7-8,11-13,16,19,22-25,41H,3-6,9-10,14-15,17-18,20-21H2,1-2H3,(H2,33,37)
InChIKeyUXTRBQKSLOHBIK-UHFFFAOYSA-N
XLogP5.23
TPSA107.53 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.76
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[6-amino-5-[4-[4-(1-cyclohexylpiperidin-4-yl)pyrimidin-2-yl]-3-ethyl-5-methylpiperazin-1-yl]pyridazin-3-yl]phenol?
The IUPAC name of 2-[6-amino-5-[4-[4-(1-cyclohexylpiperidin-4-yl)pyrimidin-2-yl]-3-ethyl-5-methylpiperazin-1-yl]pyridazin-3-yl]phenol (CID 174367371) is 2-[6-amino-5-[4-[4-(1-cyclohexylpiperidin-4-yl)pyrimidin-2-yl]-3-ethyl-5-methylpiperazin-1-yl]pyridazin-3-yl]phenol.
What is the SMILES notation for 2-[6-amino-5-[4-[4-(1-cyclohexylpiperidin-4-yl)pyrimidin-2-yl]-3-ethyl-5-methylpiperazin-1-yl]pyridazin-3-yl]phenol?
The canonical SMILES for 2-[6-amino-5-[4-[4-(1-cyclohexylpiperidin-4-yl)pyrimidin-2-yl]-3-ethyl-5-methylpiperazin-1-yl]pyridazin-3-yl]phenol is CCC1CN(c2cc(-c3ccccc3O)nnc2N)CC(C)N1c1nccc(C2CCN(C3CCCCC3)CC2)n1.
What is the InChIKey of 2-[6-amino-5-[4-[4-(1-cyclohexylpiperidin-4-yl)pyrimidin-2-yl]-3-ethyl-5-methylpiperazin-1-yl]pyridazin-3-yl]phenol?
The InChIKey is UXTRBQKSLOHBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N8O/c1-3-24-21-39(29-19-28(36-37-31(29)33)26-11-7-8-12-30(26)41)20-22(2)40(24)32-34-16-13-27(35-32)23-14-17-38(18-15-23)25-9-5-4-6-10-25/h7-8,11-13,16,19,22-25,41H,3-6,9-10,14-15,17-18,20-21H2,1-2H3,(H2,33,37).
What are the key properties of 2-[6-amino-5-[4-[4-(1-cyclohexylpiperidin-4-yl)pyrimidin-2-yl]-3-ethyl-5-methylpiperazin-1-yl]pyridazin-3-yl]phenol?
2-[6-amino-5-[4-[4-(1-cyclohexylpiperidin-4-yl)pyrimidin-2-yl]-3-ethyl-5-methylpiperazin-1-yl]pyridazin-3-yl]phenol has a molecular weight of 556.76 g/mol, XLogP of 5.23, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-amino-5-[4-[4-(1-cyclohexylpiperidin-4-yl)pyrimidin-2-yl]-3-ethyl-5-methylpiperazin-1-yl]pyridazin-3-yl]phenol is sourced from PubChem (CID 174367371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).