N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-[(3S)-1-methylpyrrolidin-3-yl]oxypyrido[3,4-d]pyridazin-1-amine

C23H29N5O — CID 158135538

IUPACN-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-[(3S)-1-methylpyrrolidin-3-yl]oxypyrido[3,4-d]pyridazin-1-amine
SMILESCc1cccc([C@@H](C)Nc2nnc(C)c3cnc(O[C@H]4CCN(C)C4)cc23)c1C
InChIInChI=1S/C23H29N5O/c1-14-7-6-8-19(15(14)2)16(3)25-23-20-11-22(29-18-9-10-28(5)13-18)24-12-21(20)17(4)26-27-23/h6-8,11-12,16,18H,9-10,13H2,1-5H3,(H,25,27)/t16-,18+/m1/s1
InChIKeyPRQSAFNSTGYHFF-AEFFLSMTSA-N
MW391.52 g/mol
LogP4.21
Rot. Bonds5

About N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-[(3S)-1-methylpyrrolidin-3-yl]oxypyrido[3,4-d]pyridazin-1-amine

N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-[(3S)-1-methylpyrrolidin-3-yl]oxypyrido[3,4-d]pyridazin-1-amine (PubChem CID 158135538) has the molecular formula C23H29N5O and a molecular weight of 391.52 g/mol. Its IUPAC name is N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-[(3S)-1-methylpyrrolidin-3-yl]oxypyrido[3,4-d]pyridazin-1-amine.

Molecular Properties

Compound NameN-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-[(3S)-1-methylpyrrolidin-3-yl]oxypyrido[3,4-d]pyridazin-1-amine
PubChem CID158135538
Molecular FormulaC23H29N5O
Molecular Weight391.52 g/mol
Exact Mass391.24
IUPAC NameN-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-[(3S)-1-methylpyrrolidin-3-yl]oxypyrido[3,4-d]pyridazin-1-amine
SMILESCc1cccc([C@@H](C)Nc2nnc(C)c3cnc(O[C@H]4CCN(C)C4)cc23)c1C
InChIInChI=1S/C23H29N5O/c1-14-7-6-8-19(15(14)2)16(3)25-23-20-11-22(29-18-9-10-28(5)13-18)24-12-21(20)17(4)26-27-23/h6-8,11-12,16,18H,9-10,13H2,1-5H3,(H,25,27)/t16-,18+/m1/s1
InChIKeyPRQSAFNSTGYHFF-AEFFLSMTSA-N
XLogP4.21
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-[(3S)-1-methylpyrrolidin-3-yl]oxypyrido[3,4-d]pyridazin-1-amine?
The IUPAC name of N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-[(3S)-1-methylpyrrolidin-3-yl]oxypyrido[3,4-d]pyridazin-1-amine (CID 158135538) is N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-[(3S)-1-methylpyrrolidin-3-yl]oxypyrido[3,4-d]pyridazin-1-amine.
What is the SMILES notation for N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-[(3S)-1-methylpyrrolidin-3-yl]oxypyrido[3,4-d]pyridazin-1-amine?
The canonical SMILES for N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-[(3S)-1-methylpyrrolidin-3-yl]oxypyrido[3,4-d]pyridazin-1-amine is Cc1cccc([C@@H](C)Nc2nnc(C)c3cnc(O[C@H]4CCN(C)C4)cc23)c1C.
What is the InChIKey of N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-[(3S)-1-methylpyrrolidin-3-yl]oxypyrido[3,4-d]pyridazin-1-amine?
The InChIKey is PRQSAFNSTGYHFF-AEFFLSMTSA-N. The full InChI is InChI=1S/C23H29N5O/c1-14-7-6-8-19(15(14)2)16(3)25-23-20-11-22(29-18-9-10-28(5)13-18)24-12-21(20)17(4)26-27-23/h6-8,11-12,16,18H,9-10,13H2,1-5H3,(H,25,27)/t16-,18+/m1/s1.
What are the key properties of N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-[(3S)-1-methylpyrrolidin-3-yl]oxypyrido[3,4-d]pyridazin-1-amine?
N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-[(3S)-1-methylpyrrolidin-3-yl]oxypyrido[3,4-d]pyridazin-1-amine has a molecular weight of 391.52 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(2,3-dimethylphenyl)ethyl]-4-methyl-7-[(3S)-1-methylpyrrolidin-3-yl]oxypyrido[3,4-d]pyridazin-1-amine is sourced from PubChem (CID 158135538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).