3-[4,6-dimethyl-5-(oxan-4-yl)-2-pyridinyl]-5-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-c]pyridazine

C28H35N7O — CID 167220353

IUPAC3-[4,6-dimethyl-5-(oxan-4-yl)-2-pyridinyl]-5-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-c]pyridazine
SMILESCCN1CCC(n2cc(-c3c[nH]c4nnc(-c5cc(C)c(C6CCOCC6)c(C)n5)cc34)cn2)CC1
InChIInChI=1S/C28H35N7O/c1-4-34-9-5-22(6-10-34)35-17-21(15-30-35)24-16-29-28-23(24)14-26(32-33-28)25-13-18(2)27(19(3)31-25)20-7-11-36-12-8-20/h13-17,20,22H,4-12H2,1-3H3,(H,29,33)
InChIKeyYPLFWDAODGNJKM-UHFFFAOYSA-N
MW485.64 g/mol
LogP5.05
Rot. Bonds5

About 3-[4,6-dimethyl-5-(oxan-4-yl)-2-pyridinyl]-5-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-c]pyridazine

3-[4,6-dimethyl-5-(oxan-4-yl)-2-pyridinyl]-5-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-c]pyridazine (PubChem CID 167220353) has the molecular formula C28H35N7O and a molecular weight of 485.64 g/mol. Its IUPAC name is 3-[4,6-dimethyl-5-(oxan-4-yl)-2-pyridinyl]-5-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-c]pyridazine.

Molecular Properties

Compound Name3-[4,6-dimethyl-5-(oxan-4-yl)-2-pyridinyl]-5-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-c]pyridazine
PubChem CID167220353
Molecular FormulaC28H35N7O
Molecular Weight485.64 g/mol
Exact Mass485.29
IUPAC Name3-[4,6-dimethyl-5-(oxan-4-yl)-2-pyridinyl]-5-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-c]pyridazine
SMILESCCN1CCC(n2cc(-c3c[nH]c4nnc(-c5cc(C)c(C6CCOCC6)c(C)n5)cc34)cn2)CC1
InChIInChI=1S/C28H35N7O/c1-4-34-9-5-22(6-10-34)35-17-21(15-30-35)24-16-29-28-23(24)14-26(32-33-28)25-13-18(2)27(19(3)31-25)20-7-11-36-12-8-20/h13-17,20,22H,4-12H2,1-3H3,(H,29,33)
InChIKeyYPLFWDAODGNJKM-UHFFFAOYSA-N
XLogP5.05
TPSA84.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.64
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[4,6-dimethyl-5-(oxan-4-yl)-2-pyridinyl]-5-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-c]pyridazine?
The IUPAC name of 3-[4,6-dimethyl-5-(oxan-4-yl)-2-pyridinyl]-5-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-c]pyridazine (CID 167220353) is 3-[4,6-dimethyl-5-(oxan-4-yl)-2-pyridinyl]-5-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-c]pyridazine.
What is the SMILES notation for 3-[4,6-dimethyl-5-(oxan-4-yl)-2-pyridinyl]-5-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-c]pyridazine?
The canonical SMILES for 3-[4,6-dimethyl-5-(oxan-4-yl)-2-pyridinyl]-5-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-c]pyridazine is CCN1CCC(n2cc(-c3c[nH]c4nnc(-c5cc(C)c(C6CCOCC6)c(C)n5)cc34)cn2)CC1.
What is the InChIKey of 3-[4,6-dimethyl-5-(oxan-4-yl)-2-pyridinyl]-5-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-c]pyridazine?
The InChIKey is YPLFWDAODGNJKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N7O/c1-4-34-9-5-22(6-10-34)35-17-21(15-30-35)24-16-29-28-23(24)14-26(32-33-28)25-13-18(2)27(19(3)31-25)20-7-11-36-12-8-20/h13-17,20,22H,4-12H2,1-3H3,(H,29,33).
What are the key properties of 3-[4,6-dimethyl-5-(oxan-4-yl)-2-pyridinyl]-5-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-c]pyridazine?
3-[4,6-dimethyl-5-(oxan-4-yl)-2-pyridinyl]-5-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-c]pyridazine has a molecular weight of 485.64 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,6-dimethyl-5-(oxan-4-yl)-2-pyridinyl]-5-[1-(1-ethylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-c]pyridazine is sourced from PubChem (CID 167220353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).