2-(4-ethylphenyl)-6-[6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]thieno[2,3-d]pyridazin-7-one

C24H25N5OS — CID 11626170

IUPAC2-(4-ethylphenyl)-6-[6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]thieno[2,3-d]pyridazin-7-one
SMILESCCc1ccc(-c2cc3cnn(-c4ccc(N5CC[C@@H](NC)C5)nc4)c(=O)c3s2)cc1
InChIInChI=1S/C24H25N5OS/c1-3-16-4-6-17(7-5-16)21-12-18-13-27-29(24(30)23(18)31-21)20-8-9-22(26-14-20)28-11-10-19(15-28)25-2/h4-9,12-14,19,25H,3,10-11,15H2,1-2H3/t19-/m1/s1
InChIKeyDAWVIISZSJSPPE-LJQANCHMSA-N
MW431.57 g/mol
LogP3.87
Rot. Bonds5

About 2-(4-ethylphenyl)-6-[6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]thieno[2,3-d]pyridazin-7-one

2-(4-ethylphenyl)-6-[6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]thieno[2,3-d]pyridazin-7-one (PubChem CID 11626170) has the molecular formula C24H25N5OS and a molecular weight of 431.57 g/mol. Its IUPAC name is 2-(4-ethylphenyl)-6-[6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]thieno[2,3-d]pyridazin-7-one.

Molecular Properties

Compound Name2-(4-ethylphenyl)-6-[6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]thieno[2,3-d]pyridazin-7-one
PubChem CID11626170
Molecular FormulaC24H25N5OS
Molecular Weight431.57 g/mol
Exact Mass431.18
IUPAC Name2-(4-ethylphenyl)-6-[6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]thieno[2,3-d]pyridazin-7-one
SMILESCCc1ccc(-c2cc3cnn(-c4ccc(N5CC[C@@H](NC)C5)nc4)c(=O)c3s2)cc1
InChIInChI=1S/C24H25N5OS/c1-3-16-4-6-17(7-5-16)21-12-18-13-27-29(24(30)23(18)31-21)20-8-9-22(26-14-20)28-11-10-19(15-28)25-2/h4-9,12-14,19,25H,3,10-11,15H2,1-2H3/t19-/m1/s1
InChIKeyDAWVIISZSJSPPE-LJQANCHMSA-N
XLogP3.87
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.57
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylphenyl)-6-[6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]thieno[2,3-d]pyridazin-7-one?
The IUPAC name of 2-(4-ethylphenyl)-6-[6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]thieno[2,3-d]pyridazin-7-one (CID 11626170) is 2-(4-ethylphenyl)-6-[6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]thieno[2,3-d]pyridazin-7-one.
What is the SMILES notation for 2-(4-ethylphenyl)-6-[6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]thieno[2,3-d]pyridazin-7-one?
The canonical SMILES for 2-(4-ethylphenyl)-6-[6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]thieno[2,3-d]pyridazin-7-one is CCc1ccc(-c2cc3cnn(-c4ccc(N5CC[C@@H](NC)C5)nc4)c(=O)c3s2)cc1.
What is the InChIKey of 2-(4-ethylphenyl)-6-[6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]thieno[2,3-d]pyridazin-7-one?
The InChIKey is DAWVIISZSJSPPE-LJQANCHMSA-N. The full InChI is InChI=1S/C24H25N5OS/c1-3-16-4-6-17(7-5-16)21-12-18-13-27-29(24(30)23(18)31-21)20-8-9-22(26-14-20)28-11-10-19(15-28)25-2/h4-9,12-14,19,25H,3,10-11,15H2,1-2H3/t19-/m1/s1.
What are the key properties of 2-(4-ethylphenyl)-6-[6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]thieno[2,3-d]pyridazin-7-one?
2-(4-ethylphenyl)-6-[6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]thieno[2,3-d]pyridazin-7-one has a molecular weight of 431.57 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylphenyl)-6-[6-[(3R)-3-(methylamino)pyrrolidin-1-yl]-3-pyridinyl]thieno[2,3-d]pyridazin-7-one is sourced from PubChem (CID 11626170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).