3-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-5-(1-methylindazol-5-yl)-7H-pyrrolo[2,3-c]pyridazine

C27H29N7 — CID 167220355

IUPAC3-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-5-(1-methylindazol-5-yl)-7H-pyrrolo[2,3-c]pyridazine
SMILESCc1cc(-c2cc3c(-c4ccc5c(cnn5C)c4)c[nH]c3nn2)cc(C)c1N1CCN(C)CC1
InChIInChI=1S/C27H29N7/c1-17-11-20(12-18(2)26(17)34-9-7-32(3)8-10-34)24-14-22-23(16-28-27(22)31-30-24)19-5-6-25-21(13-19)15-29-33(25)4/h5-6,11-16H,7-10H2,1-4H3,(H,28,31)
InChIKeyOVBVOCRLOSHAQB-UHFFFAOYSA-N
MW451.58 g/mol
LogP4.55
Rot. Bonds3

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

3-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-5-(1-methylindazol-5-yl)-7H-pyrrolo[2,3-c]pyridazine (PubChem CID 167220355) has the molecular formula C27H29N7 and a molecular weight of 451.58 g/mol. Its IUPAC name is 3-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-5-(1-methylindazol-5-yl)-7H-pyrrolo[2,3-c]pyridazine.

Molecular Properties

Compound Name3-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-5-(1-methylindazol-5-yl)-7H-pyrrolo[2,3-c]pyridazine
PubChem CID167220355
Molecular FormulaC27H29N7
Molecular Weight451.58 g/mol
Exact Mass451.25
IUPAC Name3-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-5-(1-methylindazol-5-yl)-7H-pyrrolo[2,3-c]pyridazine
SMILESCc1cc(-c2cc3c(-c4ccc5c(cnn5C)c4)c[nH]c3nn2)cc(C)c1N1CCN(C)CC1
InChIInChI=1S/C27H29N7/c1-17-11-20(12-18(2)26(17)34-9-7-32(3)8-10-34)24-14-22-23(16-28-27(22)31-30-24)19-5-6-25-21(13-19)15-29-33(25)4/h5-6,11-16H,7-10H2,1-4H3,(H,28,31)
InChIKeyOVBVOCRLOSHAQB-UHFFFAOYSA-N
XLogP4.55
TPSA65.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.58
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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
3,8-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
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
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
2-(1-methylindazol-5-yl)-7-(4-methylpiperazin-1-yl)-5H-pyrido[3,2-b]indole-4-carboxamide
CID 66605451
(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
[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
4-[2-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]-N-(2-hydroxy-2-methylpropyl)-N-methylbenzamide
CID 146274836
[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
3-(2,5-dimethylpyrimidin-4-yl)-5-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridine
CID 175089364
(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

Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-5-(1-methylindazol-5-yl)-7H-pyrrolo[2,3-c]pyridazine?
The IUPAC name of 3-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-5-(1-methylindazol-5-yl)-7H-pyrrolo[2,3-c]pyridazine (CID 167220355) is 3-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-5-(1-methylindazol-5-yl)-7H-pyrrolo[2,3-c]pyridazine.
What is the SMILES notation for 3-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-5-(1-methylindazol-5-yl)-7H-pyrrolo[2,3-c]pyridazine?
The canonical SMILES for 3-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-5-(1-methylindazol-5-yl)-7H-pyrrolo[2,3-c]pyridazine is Cc1cc(-c2cc3c(-c4ccc5c(cnn5C)c4)c[nH]c3nn2)cc(C)c1N1CCN(C)CC1.
What is the InChIKey of 3-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-5-(1-methylindazol-5-yl)-7H-pyrrolo[2,3-c]pyridazine?
The InChIKey is OVBVOCRLOSHAQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7/c1-17-11-20(12-18(2)26(17)34-9-7-32(3)8-10-34)24-14-22-23(16-28-27(22)31-30-24)19-5-6-25-21(13-19)15-29-33(25)4/h5-6,11-16H,7-10H2,1-4H3,(H,28,31).
What are the key properties of 3-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-5-(1-methylindazol-5-yl)-7H-pyrrolo[2,3-c]pyridazine?
3-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-5-(1-methylindazol-5-yl)-7H-pyrrolo[2,3-c]pyridazine has a molecular weight of 451.58 g/mol, XLogP of 4.55, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dimethyl-4-(4-methylpiperazin-1-yl)phenyl]-5-(1-methylindazol-5-yl)-7H-pyrrolo[2,3-c]pyridazine is sourced from PubChem (CID 167220355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).