2-methyl-6-[4-[6-(methylamino)-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxypyridazin-3-one

C30H36N8O3 — CID 138715166

IUPAC2-methyl-6-[4-[6-(methylamino)-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxypyridazin-3-one
SMILESCNc1cc2c(cn1)c(-c1ccc(C(=O)N3CCN(C)CC3)cc1)nn2C1CCC(Oc2ccc(=O)n(C)n2)CC1
InChIInChI=1S/C30H36N8O3/c1-31-26-18-25-24(19-32-26)29(20-4-6-21(7-5-20)30(40)37-16-14-35(2)15-17-37)34-38(25)22-8-10-23(11-9-22)41-27-12-13-28(39)36(3)33-27/h4-7,12-13,18-19,22-23H,8-11,14-17H2,1-3H3,(H,31,32)
InChIKeyBHKWLDYFVDSONJ-UHFFFAOYSA-N
MW556.67 g/mol
LogP3.18
Rot. Bonds6

About 2-methyl-6-[4-[6-(methylamino)-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxypyridazin-3-one

2-methyl-6-[4-[6-(methylamino)-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxypyridazin-3-one (PubChem CID 138715166) has the molecular formula C30H36N8O3 and a molecular weight of 556.67 g/mol. Its IUPAC name is 2-methyl-6-[4-[6-(methylamino)-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxypyridazin-3-one.

Molecular Properties

Compound Name2-methyl-6-[4-[6-(methylamino)-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxypyridazin-3-one
PubChem CID138715166
Molecular FormulaC30H36N8O3
Molecular Weight556.67 g/mol
Exact Mass556.29
IUPAC Name2-methyl-6-[4-[6-(methylamino)-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxypyridazin-3-one
SMILESCNc1cc2c(cn1)c(-c1ccc(C(=O)N3CCN(C)CC3)cc1)nn2C1CCC(Oc2ccc(=O)n(C)n2)CC1
InChIInChI=1S/C30H36N8O3/c1-31-26-18-25-24(19-32-26)29(20-4-6-21(7-5-20)30(40)37-16-14-35(2)15-17-37)34-38(25)22-8-10-23(11-9-22)41-27-12-13-28(39)36(3)33-27/h4-7,12-13,18-19,22-23H,8-11,14-17H2,1-3H3,(H,31,32)
InChIKeyBHKWLDYFVDSONJ-UHFFFAOYSA-N
XLogP3.18
TPSA110.41 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.67
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[4-[6-(methylamino)-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxypyridazin-3-one?
The IUPAC name of 2-methyl-6-[4-[6-(methylamino)-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxypyridazin-3-one (CID 138715166) is 2-methyl-6-[4-[6-(methylamino)-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxypyridazin-3-one.
What is the SMILES notation for 2-methyl-6-[4-[6-(methylamino)-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxypyridazin-3-one?
The canonical SMILES for 2-methyl-6-[4-[6-(methylamino)-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxypyridazin-3-one is CNc1cc2c(cn1)c(-c1ccc(C(=O)N3CCN(C)CC3)cc1)nn2C1CCC(Oc2ccc(=O)n(C)n2)CC1.
What is the InChIKey of 2-methyl-6-[4-[6-(methylamino)-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxypyridazin-3-one?
The InChIKey is BHKWLDYFVDSONJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N8O3/c1-31-26-18-25-24(19-32-26)29(20-4-6-21(7-5-20)30(40)37-16-14-35(2)15-17-37)34-38(25)22-8-10-23(11-9-22)41-27-12-13-28(39)36(3)33-27/h4-7,12-13,18-19,22-23H,8-11,14-17H2,1-3H3,(H,31,32).
What are the key properties of 2-methyl-6-[4-[6-(methylamino)-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxypyridazin-3-one?
2-methyl-6-[4-[6-(methylamino)-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxypyridazin-3-one has a molecular weight of 556.67 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[4-[6-(methylamino)-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]oxypyridazin-3-one is sourced from PubChem (CID 138715166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).