3-[(1R)-1-[[7-[3-(dimethylamino)pyrrolidin-1-yl]-4-methylpyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2-methylbenzonitrile

C24H29N7 — CID 174223521

IUPAC3-[(1R)-1-[[7-[3-(dimethylamino)pyrrolidin-1-yl]-4-methylpyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2-methylbenzonitrile
SMILESCc1c(C#N)cccc1[C@@H](C)Nc1nnc(C)c2cnc(N3CCC(N(C)C)C3)cc12
InChIInChI=1S/C24H29N7/c1-15-18(12-25)7-6-8-20(15)16(2)27-24-21-11-23(26-13-22(21)17(3)28-29-24)31-10-9-19(14-31)30(4)5/h6-8,11,13,16,19H,9-10,14H2,1-5H3,(H,27,29)/t16-,19?/m1/s1
InChIKeyFIDGOMNHJXAUMR-VTBWFHPJSA-N
MW415.55 g/mol
LogP3.83
Rot. Bonds5

About 3-[(1R)-1-[[7-[3-(dimethylamino)pyrrolidin-1-yl]-4-methylpyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2-methylbenzonitrile

3-[(1R)-1-[[7-[3-(dimethylamino)pyrrolidin-1-yl]-4-methylpyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2-methylbenzonitrile (PubChem CID 174223521) has the molecular formula C24H29N7 and a molecular weight of 415.55 g/mol. Its IUPAC name is 3-[(1R)-1-[[7-[3-(dimethylamino)pyrrolidin-1-yl]-4-methylpyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2-methylbenzonitrile.

Molecular Properties

Compound Name3-[(1R)-1-[[7-[3-(dimethylamino)pyrrolidin-1-yl]-4-methylpyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2-methylbenzonitrile
PubChem CID174223521
Molecular FormulaC24H29N7
Molecular Weight415.55 g/mol
Exact Mass415.25
IUPAC Name3-[(1R)-1-[[7-[3-(dimethylamino)pyrrolidin-1-yl]-4-methylpyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2-methylbenzonitrile
SMILESCc1c(C#N)cccc1[C@@H](C)Nc1nnc(C)c2cnc(N3CCC(N(C)C)C3)cc12
InChIInChI=1S/C24H29N7/c1-15-18(12-25)7-6-8-20(15)16(2)27-24-21-11-23(26-13-22(21)17(3)28-29-24)31-10-9-19(14-31)30(4)5/h6-8,11,13,16,19H,9-10,14H2,1-5H3,(H,27,29)/t16-,19?/m1/s1
InChIKeyFIDGOMNHJXAUMR-VTBWFHPJSA-N
XLogP3.83
TPSA80.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.55
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-[[7-[3-(dimethylamino)pyrrolidin-1-yl]-4-methylpyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2-methylbenzonitrile?
The IUPAC name of 3-[(1R)-1-[[7-[3-(dimethylamino)pyrrolidin-1-yl]-4-methylpyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2-methylbenzonitrile (CID 174223521) is 3-[(1R)-1-[[7-[3-(dimethylamino)pyrrolidin-1-yl]-4-methylpyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2-methylbenzonitrile.
What is the SMILES notation for 3-[(1R)-1-[[7-[3-(dimethylamino)pyrrolidin-1-yl]-4-methylpyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2-methylbenzonitrile?
The canonical SMILES for 3-[(1R)-1-[[7-[3-(dimethylamino)pyrrolidin-1-yl]-4-methylpyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2-methylbenzonitrile is Cc1c(C#N)cccc1[C@@H](C)Nc1nnc(C)c2cnc(N3CCC(N(C)C)C3)cc12.
What is the InChIKey of 3-[(1R)-1-[[7-[3-(dimethylamino)pyrrolidin-1-yl]-4-methylpyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2-methylbenzonitrile?
The InChIKey is FIDGOMNHJXAUMR-VTBWFHPJSA-N. The full InChI is InChI=1S/C24H29N7/c1-15-18(12-25)7-6-8-20(15)16(2)27-24-21-11-23(26-13-22(21)17(3)28-29-24)31-10-9-19(14-31)30(4)5/h6-8,11,13,16,19H,9-10,14H2,1-5H3,(H,27,29)/t16-,19?/m1/s1.
What are the key properties of 3-[(1R)-1-[[7-[3-(dimethylamino)pyrrolidin-1-yl]-4-methylpyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2-methylbenzonitrile?
3-[(1R)-1-[[7-[3-(dimethylamino)pyrrolidin-1-yl]-4-methylpyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2-methylbenzonitrile has a molecular weight of 415.55 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-[[7-[3-(dimethylamino)pyrrolidin-1-yl]-4-methylpyrido[3,4-d]pyridazin-1-yl]amino]ethyl]-2-methylbenzonitrile is sourced from PubChem (CID 174223521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).