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

C27H33N7O — CID 167220359

IUPAC3-[4,6-dimethyl-5-(oxan-4-yl)-2-pyridinyl]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-c]pyridazine
SMILESCc1cc(-c2cc3c(-c4cnn(C5CCN(C)CC5)c4)c[nH]c3nn2)nc(C)c1C1CCOCC1
InChIInChI=1S/C27H33N7O/c1-17-12-24(30-18(2)26(17)19-6-10-35-11-7-19)25-13-22-23(15-28-27(22)32-31-25)20-14-29-34(16-20)21-4-8-33(3)9-5-21/h12-16,19,21H,4-11H2,1-3H3,(H,28,32)
InChIKeyXPWHNGSDYBUSCT-UHFFFAOYSA-N
MW471.61 g/mol
LogP4.66
Rot. Bonds4

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

3-[4,6-dimethyl-5-(oxan-4-yl)-2-pyridinyl]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-c]pyridazine (PubChem CID 167220359) has the molecular formula C27H33N7O and a molecular weight of 471.61 g/mol. Its IUPAC name is 3-[4,6-dimethyl-5-(oxan-4-yl)-2-pyridinyl]-5-[1-(1-methylpiperidin-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-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-c]pyridazine
PubChem CID167220359
Molecular FormulaC27H33N7O
Molecular Weight471.61 g/mol
Exact Mass471.27
IUPAC Name3-[4,6-dimethyl-5-(oxan-4-yl)-2-pyridinyl]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-c]pyridazine
SMILESCc1cc(-c2cc3c(-c4cnn(C5CCN(C)CC5)c4)c[nH]c3nn2)nc(C)c1C1CCOCC1
InChIInChI=1S/C27H33N7O/c1-17-12-24(30-18(2)26(17)19-6-10-35-11-7-19)25-13-22-23(15-28-27(22)32-31-25)20-14-29-34(16-20)21-4-8-33(3)9-5-21/h12-16,19,21H,4-11H2,1-3H3,(H,28,32)
InChIKeyXPWHNGSDYBUSCT-UHFFFAOYSA-N
XLogP4.66
TPSA84.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.61
LogP ≤ 54.66
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-methylpiperidin-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-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-c]pyridazine (CID 167220359) is 3-[4,6-dimethyl-5-(oxan-4-yl)-2-pyridinyl]-5-[1-(1-methylpiperidin-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-methylpiperidin-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-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-c]pyridazine is Cc1cc(-c2cc3c(-c4cnn(C5CCN(C)CC5)c4)c[nH]c3nn2)nc(C)c1C1CCOCC1.
What is the InChIKey of 3-[4,6-dimethyl-5-(oxan-4-yl)-2-pyridinyl]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-c]pyridazine?
The InChIKey is XPWHNGSDYBUSCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O/c1-17-12-24(30-18(2)26(17)19-6-10-35-11-7-19)25-13-22-23(15-28-27(22)32-31-25)20-14-29-34(16-20)21-4-8-33(3)9-5-21/h12-16,19,21H,4-11H2,1-3H3,(H,28,32).
What are the key properties of 3-[4,6-dimethyl-5-(oxan-4-yl)-2-pyridinyl]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-c]pyridazine?
3-[4,6-dimethyl-5-(oxan-4-yl)-2-pyridinyl]-5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-c]pyridazine has a molecular weight of 471.61 g/mol, XLogP of 4.66, 4 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-methylpiperidin-4-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-c]pyridazine is sourced from PubChem (CID 167220359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).