2-[[1-(5,6-dimethylpyrrolo[3,2-d]pyrimidin-4-yl)pyrrolidin-2-yl]methyl]-6-pyridin-4-ylpyridazin-3-one

C22H23N7O — CID 126926357

IUPAC2-[[1-(5,6-dimethylpyrrolo[3,2-d]pyrimidin-4-yl)pyrrolidin-2-yl]methyl]-6-pyridin-4-ylpyridazin-3-one
SMILESCc1cc2ncnc(N3CCCC3Cn3nc(-c4ccncc4)ccc3=O)c2n1C
InChIInChI=1S/C22H23N7O/c1-15-12-19-21(27(15)2)22(25-14-24-19)28-11-3-4-17(28)13-29-20(30)6-5-18(26-29)16-7-9-23-10-8-16/h5-10,12,14,17H,3-4,11,13H2,1-2H3
InChIKeyXSKRHBJPADDDKI-UHFFFAOYSA-N
MW401.47 g/mol
LogP2.56
Rot. Bonds4

About 2-[[1-(5,6-dimethylpyrrolo[3,2-d]pyrimidin-4-yl)pyrrolidin-2-yl]methyl]-6-pyridin-4-ylpyridazin-3-one

2-[[1-(5,6-dimethylpyrrolo[3,2-d]pyrimidin-4-yl)pyrrolidin-2-yl]methyl]-6-pyridin-4-ylpyridazin-3-one (PubChem CID 126926357) has the molecular formula C22H23N7O and a molecular weight of 401.47 g/mol. Its IUPAC name is 2-[[1-(5,6-dimethylpyrrolo[3,2-d]pyrimidin-4-yl)pyrrolidin-2-yl]methyl]-6-pyridin-4-ylpyridazin-3-one.

Molecular Properties

Compound Name2-[[1-(5,6-dimethylpyrrolo[3,2-d]pyrimidin-4-yl)pyrrolidin-2-yl]methyl]-6-pyridin-4-ylpyridazin-3-one
PubChem CID126926357
Molecular FormulaC22H23N7O
Molecular Weight401.47 g/mol
Exact Mass401.20
IUPAC Name2-[[1-(5,6-dimethylpyrrolo[3,2-d]pyrimidin-4-yl)pyrrolidin-2-yl]methyl]-6-pyridin-4-ylpyridazin-3-one
SMILESCc1cc2ncnc(N3CCCC3Cn3nc(-c4ccncc4)ccc3=O)c2n1C
InChIInChI=1S/C22H23N7O/c1-15-12-19-21(27(15)2)22(25-14-24-19)28-11-3-4-17(28)13-29-20(30)6-5-18(26-29)16-7-9-23-10-8-16/h5-10,12,14,17H,3-4,11,13H2,1-2H3
InChIKeyXSKRHBJPADDDKI-UHFFFAOYSA-N
XLogP2.56
TPSA81.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

2-[[1-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)pyrrolidin-2-yl]methyl]-6-pyridin-4-ylpyridazin-3-one
CID 126926318
6-pyridin-4-yl-2-[[1-(6,7,8,9-tetrahydro-5H-cyclohepta[d]pyrimidin-4-yl)pyrrolidin-2-yl]methyl]pyridazin-3-one
CID 126926308
6-pyridin-4-yl-2-[(1-pyridin-4-ylpyrrolidin-2-yl)methyl]pyridazin-3-one
CID 126926091
6-pyridin-4-yl-2-[[1-[3-(trifluoromethyl)-2-pyridinyl]pyrrolidin-2-yl]methyl]pyridazin-3-one
CID 126926087
2-[[1-(3-methyl-1,2,4-thiadiazol-5-yl)pyrrolidin-2-yl]methyl]-6-pyridin-4-ylpyridazin-3-one
CID 126926154
6-[2-[(6-oxo-3-pyridin-4-ylpyridazin-1-yl)methyl]pyrrolidin-1-yl]pyridine-3-carbonitrile
CID 126926090
6-pyridin-3-yl-2-[(1-thieno[2,3-d]pyrimidin-4-ylpyrrolidin-2-yl)methyl]pyridazin-3-one
CID 126925767
6-cyclopropyl-2-[[1-(5,6-dimethylpyrrolo[3,2-d]pyrimidin-4-yl)azetidin-3-yl]methyl]pyridazin-3-one
CID 126927589
6-pyridin-4-yl-2-[[1-[2-(1,2,4-triazol-1-yl)ethyl]pyrrolidin-2-yl]methyl]pyridazin-3-one
CID 126926229
2-[[1-[2-(2-methyl-1,3-oxazol-5-yl)ethyl]pyrrolidin-2-yl]methyl]-6-pyridin-4-ylpyridazin-3-one
CID 126926238
6-pyridin-4-yl-2-[[1-[2-(triazol-1-yl)ethyl]pyrrolidin-2-yl]methyl]pyridazin-3-one
CID 126926226
3-methyl-2-[2-[(6-oxo-3-pyridin-3-ylpyridazin-1-yl)methyl]pyrrolidin-1-yl]pyrido[3,4-d]pyrimidin-4-one
CID 126925989

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(5,6-dimethylpyrrolo[3,2-d]pyrimidin-4-yl)pyrrolidin-2-yl]methyl]-6-pyridin-4-ylpyridazin-3-one?
The IUPAC name of 2-[[1-(5,6-dimethylpyrrolo[3,2-d]pyrimidin-4-yl)pyrrolidin-2-yl]methyl]-6-pyridin-4-ylpyridazin-3-one (CID 126926357) is 2-[[1-(5,6-dimethylpyrrolo[3,2-d]pyrimidin-4-yl)pyrrolidin-2-yl]methyl]-6-pyridin-4-ylpyridazin-3-one.
What is the SMILES notation for 2-[[1-(5,6-dimethylpyrrolo[3,2-d]pyrimidin-4-yl)pyrrolidin-2-yl]methyl]-6-pyridin-4-ylpyridazin-3-one?
The canonical SMILES for 2-[[1-(5,6-dimethylpyrrolo[3,2-d]pyrimidin-4-yl)pyrrolidin-2-yl]methyl]-6-pyridin-4-ylpyridazin-3-one is Cc1cc2ncnc(N3CCCC3Cn3nc(-c4ccncc4)ccc3=O)c2n1C.
What is the InChIKey of 2-[[1-(5,6-dimethylpyrrolo[3,2-d]pyrimidin-4-yl)pyrrolidin-2-yl]methyl]-6-pyridin-4-ylpyridazin-3-one?
The InChIKey is XSKRHBJPADDDKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O/c1-15-12-19-21(27(15)2)22(25-14-24-19)28-11-3-4-17(28)13-29-20(30)6-5-18(26-29)16-7-9-23-10-8-16/h5-10,12,14,17H,3-4,11,13H2,1-2H3.
What are the key properties of 2-[[1-(5,6-dimethylpyrrolo[3,2-d]pyrimidin-4-yl)pyrrolidin-2-yl]methyl]-6-pyridin-4-ylpyridazin-3-one?
2-[[1-(5,6-dimethylpyrrolo[3,2-d]pyrimidin-4-yl)pyrrolidin-2-yl]methyl]-6-pyridin-4-ylpyridazin-3-one has a molecular weight of 401.47 g/mol, XLogP of 2.56, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(5,6-dimethylpyrrolo[3,2-d]pyrimidin-4-yl)pyrrolidin-2-yl]methyl]-6-pyridin-4-ylpyridazin-3-one is sourced from PubChem (CID 126926357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).