5-[3-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-c]pyridazin-5-yl]-2-methoxypyridin-3-amine

C25H29N7O — CID 167220390

IUPAC5-[3-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-c]pyridazin-5-yl]-2-methoxypyridin-3-amine
SMILESCOc1ncc(-c2c[nH]c3nnc(-c4cc(C)c(N5CCN(C)CC5)c(C)c4)cc23)cc1N
InChIInChI=1S/C25H29N7O/c1-15-9-17(10-16(2)23(15)32-7-5-31(3)6-8-32)22-12-19-20(14-27-24(19)30-29-22)18-11-21(26)25(33-4)28-13-18/h9-14H,5-8,26H2,1-4H3,(H,27,30)
InChIKeyORUJRHQHYVBKFG-UHFFFAOYSA-N
MW443.56 g/mol
LogP3.65
Rot. Bonds4

About 5-[3-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-c]pyridazin-5-yl]-2-methoxypyridin-3-amine

5-[3-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-c]pyridazin-5-yl]-2-methoxypyridin-3-amine (PubChem CID 167220390) has the molecular formula C25H29N7O and a molecular weight of 443.56 g/mol. Its IUPAC name is 5-[3-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-c]pyridazin-5-yl]-2-methoxypyridin-3-amine.

Molecular Properties

Compound Name5-[3-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-c]pyridazin-5-yl]-2-methoxypyridin-3-amine
PubChem CID167220390
Molecular FormulaC25H29N7O
Molecular Weight443.56 g/mol
Exact Mass443.24
IUPAC Name5-[3-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-c]pyridazin-5-yl]-2-methoxypyridin-3-amine
SMILESCOc1ncc(-c2c[nH]c3nnc(-c4cc(C)c(N5CCN(C)CC5)c(C)c4)cc23)cc1N
InChIInChI=1S/C25H29N7O/c1-15-9-17(10-16(2)23(15)32-7-5-31(3)6-8-32)22-12-19-20(14-27-24(19)30-29-22)18-11-21(26)25(33-4)28-13-18/h9-14H,5-8,26H2,1-4H3,(H,27,30)
InChIKeyORUJRHQHYVBKFG-UHFFFAOYSA-N
XLogP3.65
TPSA96.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.56
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-5-(1-methylindazol-5-yl)-7H-pyrrolo[2,3-c]pyridazine
CID 167220355
[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
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
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
(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
(7S)-3-[5-[4-(3-methyl-2-pyridinyl)phenyl]-7H-pyrrolo[2,3-c]pyridazin-3-yl]-7-pyrrolidin-1-yl-5,6,8,9-tetrahydrobenzo[7]annulen-7-amine
CID 170705099
3-(2,5-dimethylpyrimidin-4-yl)-5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine
CID 175089364
[4-[3-[(4aS)-3,11-dimethyl-1,2,4,4a,5,7-hexahydropyrazino[1,2-a][4,1]benzoxazepin-9-yl]-7H-pyrrolo[2,3-c]pyridazin-5-yl]phenyl]-morpholin-4-ylmethanone
CID 167220312
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
[4-[2-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]phenyl]-morpholin-4-ylmethanone
CID 146274685
2-ethoxy-N,N-dimethyl-4-[5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]benzamide
CID 146274857

Frequently Asked Questions

What is the IUPAC name of 5-[3-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-c]pyridazin-5-yl]-2-methoxypyridin-3-amine?
The IUPAC name of 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) is 5-[3-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-c]pyridazin-5-yl]-2-methoxypyridin-3-amine.
What is the SMILES notation for 5-[3-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-c]pyridazin-5-yl]-2-methoxypyridin-3-amine?
The canonical SMILES for 5-[3-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-c]pyridazin-5-yl]-2-methoxypyridin-3-amine is COc1ncc(-c2c[nH]c3nnc(-c4cc(C)c(N5CCN(C)CC5)c(C)c4)cc23)cc1N.
What is the InChIKey of 5-[3-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-c]pyridazin-5-yl]-2-methoxypyridin-3-amine?
The InChIKey is ORUJRHQHYVBKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O/c1-15-9-17(10-16(2)23(15)32-7-5-31(3)6-8-32)22-12-19-20(14-27-24(19)30-29-22)18-11-21(26)25(33-4)28-13-18/h9-14H,5-8,26H2,1-4H3,(H,27,30).
What are the key properties of 5-[3-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-c]pyridazin-5-yl]-2-methoxypyridin-3-amine?
5-[3-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-c]pyridazin-5-yl]-2-methoxypyridin-3-amine has a molecular weight of 443.56 g/mol, XLogP of 3.65, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-c]pyridazin-5-yl]-2-methoxypyridin-3-amine is sourced from PubChem (CID 167220390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).