7-[3-[4,6-dimethyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]-7H-pyrrolo[2,3-c]pyridazin-5-yl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazine

C25H28N8O — CID 167220374

IUPAC7-[3-[4,6-dimethyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]-7H-pyrrolo[2,3-c]pyridazin-5-yl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazine
SMILESCc1cc(-c2cc3c(-c4cnc5c(c4)NCCO5)c[nH]c3nn2)nc(C)c1N1CCN(C)CC1
InChIInChI=1S/C25H28N8O/c1-15-10-20(29-16(2)23(15)33-7-5-32(3)6-8-33)21-12-18-19(14-27-24(18)31-30-21)17-11-22-25(28-13-17)34-9-4-26-22/h10-14,26H,4-9H2,1-3H3,(H,27,31)
InChIKeyAEKOFIRGYDCBQL-UHFFFAOYSA-N
MW456.55 g/mol
LogP3.25
Rot. Bonds3

About 7-[3-[4,6-dimethyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]-7H-pyrrolo[2,3-c]pyridazin-5-yl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazine

7-[3-[4,6-dimethyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]-7H-pyrrolo[2,3-c]pyridazin-5-yl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazine (PubChem CID 167220374) has the molecular formula C25H28N8O and a molecular weight of 456.55 g/mol. Its IUPAC name is 7-[3-[4,6-dimethyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]-7H-pyrrolo[2,3-c]pyridazin-5-yl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazine.

Molecular Properties

Compound Name7-[3-[4,6-dimethyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]-7H-pyrrolo[2,3-c]pyridazin-5-yl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazine
PubChem CID167220374
Molecular FormulaC25H28N8O
Molecular Weight456.55 g/mol
Exact Mass456.24
IUPAC Name7-[3-[4,6-dimethyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]-7H-pyrrolo[2,3-c]pyridazin-5-yl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazine
SMILESCc1cc(-c2cc3c(-c4cnc5c(c4)NCCO5)c[nH]c3nn2)nc(C)c1N1CCN(C)CC1
InChIInChI=1S/C25H28N8O/c1-15-10-20(29-16(2)23(15)33-7-5-32(3)6-8-33)21-12-18-19(14-27-24(18)31-30-21)17-11-22-25(28-13-17)34-9-4-26-22/h10-14,26H,4-9H2,1-3H3,(H,27,31)
InChIKeyAEKOFIRGYDCBQL-UHFFFAOYSA-N
XLogP3.25
TPSA95.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.55
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 7-[3-[4,6-dimethyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]-7H-pyrrolo[2,3-c]pyridazin-5-yl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazine with MolForge

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Related Compounds

1-[[4-[5-(2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-7H-pyrrolo[2,3-c]pyridazin-3-yl]-2,6-dimethylphenyl]methyl]-N,N-dimethylcyclopropan-1-amine
CID 167220048
5-[3-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-c]pyridazin-5-yl]-2-methoxypyridin-3-amine
CID 167220390
3-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-5-(1-methylindazol-5-yl)-7H-pyrrolo[2,3-c]pyridazine
CID 167220355
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
3-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-5-[1-[1-(oxetan-3-yl)piperidin-4-yl]pyrazol-4-yl]-7H-pyrrolo[2,3-c]pyridazine
CID 167220029
3,8-diazabicyclo[3.2.1]octan-3-yl-[4-[3-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-c]pyridazin-5-yl]phenyl]methanone
CID 167220515
[4-[3-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-c]pyridazin-5-yl]phenyl]-(4-methoxypiperidin-1-yl)methanone
CID 167220222
tert-butyl 7-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
CID 150657373
7-(1H-indol-4-yl)-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazine
CID 66936733
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
2-[4-[5-[4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-1,3-oxazole
CID 146274463
(R)-[4-[5-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]-(1-methylazetidin-3-yl)methanol
CID 146274958

Frequently Asked Questions

What is the IUPAC name of 7-[3-[4,6-dimethyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]-7H-pyrrolo[2,3-c]pyridazin-5-yl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazine?
The IUPAC name of 7-[3-[4,6-dimethyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]-7H-pyrrolo[2,3-c]pyridazin-5-yl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazine (CID 167220374) is 7-[3-[4,6-dimethyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]-7H-pyrrolo[2,3-c]pyridazin-5-yl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazine.
What is the SMILES notation for 7-[3-[4,6-dimethyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]-7H-pyrrolo[2,3-c]pyridazin-5-yl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazine?
The canonical SMILES for 7-[3-[4,6-dimethyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]-7H-pyrrolo[2,3-c]pyridazin-5-yl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazine is Cc1cc(-c2cc3c(-c4cnc5c(c4)NCCO5)c[nH]c3nn2)nc(C)c1N1CCN(C)CC1.
What is the InChIKey of 7-[3-[4,6-dimethyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]-7H-pyrrolo[2,3-c]pyridazin-5-yl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazine?
The InChIKey is AEKOFIRGYDCBQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N8O/c1-15-10-20(29-16(2)23(15)33-7-5-32(3)6-8-33)21-12-18-19(14-27-24(18)31-30-21)17-11-22-25(28-13-17)34-9-4-26-22/h10-14,26H,4-9H2,1-3H3,(H,27,31).
What are the key properties of 7-[3-[4,6-dimethyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]-7H-pyrrolo[2,3-c]pyridazin-5-yl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazine?
7-[3-[4,6-dimethyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]-7H-pyrrolo[2,3-c]pyridazin-5-yl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazine has a molecular weight of 456.55 g/mol, XLogP of 3.25, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[4,6-dimethyl-5-(4-methylpiperazin-1-yl)-2-pyridinyl]-7H-pyrrolo[2,3-c]pyridazin-5-yl]-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazine is sourced from PubChem (CID 167220374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).