2-methyl-3-[(1R)-1-[[4-methyl-7-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]amino]ethyl]benzonitrile

C26H29N9 — CID 156527326

IUPAC2-methyl-3-[(1R)-1-[[4-methyl-7-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]amino]ethyl]benzonitrile
SMILESCc1c(C#N)cccc1[C@@H](C)Nc1nnc(C)c2cnc(N3CCN(c4cnn(C)c4)CC3)cc12
InChIInChI=1S/C26H29N9/c1-17-20(13-27)6-5-7-22(17)18(2)30-26-23-12-25(28-15-24(23)19(3)31-32-26)35-10-8-34(9-11-35)21-14-29-33(4)16-21/h5-7,12,14-16,18H,8-11H2,1-4H3,(H,30,32)/t18-/m1/s1
InChIKeyNCNIADYEEGZAMY-GOSISDBHSA-N
MW467.58 g/mol
LogP3.75
Rot. Bonds5

About 2-methyl-3-[(1R)-1-[[4-methyl-7-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]amino]ethyl]benzonitrile

2-methyl-3-[(1R)-1-[[4-methyl-7-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]amino]ethyl]benzonitrile (PubChem CID 156527326) has the molecular formula C26H29N9 and a molecular weight of 467.58 g/mol. Its IUPAC name is 2-methyl-3-[(1R)-1-[[4-methyl-7-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]amino]ethyl]benzonitrile.

Molecular Properties

Compound Name2-methyl-3-[(1R)-1-[[4-methyl-7-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]amino]ethyl]benzonitrile
PubChem CID156527326
Molecular FormulaC26H29N9
Molecular Weight467.58 g/mol
Exact Mass467.25
IUPAC Name2-methyl-3-[(1R)-1-[[4-methyl-7-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]amino]ethyl]benzonitrile
SMILESCc1c(C#N)cccc1[C@@H](C)Nc1nnc(C)c2cnc(N3CCN(c4cnn(C)c4)CC3)cc12
InChIInChI=1S/C26H29N9/c1-17-20(13-27)6-5-7-22(17)18(2)30-26-23-12-25(28-15-24(23)19(3)31-32-26)35-10-8-34(9-11-35)21-14-29-33(4)16-21/h5-7,12,14-16,18H,8-11H2,1-4H3,(H,30,32)/t18-/m1/s1
InChIKeyNCNIADYEEGZAMY-GOSISDBHSA-N
XLogP3.75
TPSA98.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.58
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-methyl-3-[(1R)-1-[[4-methyl-7-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]amino]ethyl]benzonitrile with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[(1R)-1-[[4-methyl-7-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]amino]ethyl]benzonitrile?
The IUPAC name of 2-methyl-3-[(1R)-1-[[4-methyl-7-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]amino]ethyl]benzonitrile (CID 156527326) is 2-methyl-3-[(1R)-1-[[4-methyl-7-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]amino]ethyl]benzonitrile.
What is the SMILES notation for 2-methyl-3-[(1R)-1-[[4-methyl-7-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]amino]ethyl]benzonitrile?
The canonical SMILES for 2-methyl-3-[(1R)-1-[[4-methyl-7-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]amino]ethyl]benzonitrile is Cc1c(C#N)cccc1[C@@H](C)Nc1nnc(C)c2cnc(N3CCN(c4cnn(C)c4)CC3)cc12.
What is the InChIKey of 2-methyl-3-[(1R)-1-[[4-methyl-7-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]amino]ethyl]benzonitrile?
The InChIKey is NCNIADYEEGZAMY-GOSISDBHSA-N. The full InChI is InChI=1S/C26H29N9/c1-17-20(13-27)6-5-7-22(17)18(2)30-26-23-12-25(28-15-24(23)19(3)31-32-26)35-10-8-34(9-11-35)21-14-29-33(4)16-21/h5-7,12,14-16,18H,8-11H2,1-4H3,(H,30,32)/t18-/m1/s1.
What are the key properties of 2-methyl-3-[(1R)-1-[[4-methyl-7-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]amino]ethyl]benzonitrile?
2-methyl-3-[(1R)-1-[[4-methyl-7-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]amino]ethyl]benzonitrile has a molecular weight of 467.58 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[(1R)-1-[[4-methyl-7-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]pyrido[3,4-d]pyridazin-1-yl]amino]ethyl]benzonitrile is sourced from PubChem (CID 156527326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).