5-[[7-(cyclopropylamino)-5-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methyl]-3,7-dihydro-2H-1,3,6-oxadiazepin-4-one

C26H32N8O2 — CID 123435919

IUPAC5-[[7-(cyclopropylamino)-5-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methyl]-3,7-dihydro-2H-1,3,6-oxadiazepin-4-one
SMILESCN1CCN(Cc2cccc(-c3cc(NC4CC4)n4ncc(CC5=NCOCNC5=O)c4n3)c2)CC1
InChIInChI=1S/C26H32N8O2/c1-32-7-9-33(10-8-32)15-18-3-2-4-19(11-18)22-13-24(30-21-5-6-21)34-25(31-22)20(14-29-34)12-23-26(35)28-17-36-16-27-23/h2-4,11,13-14,21,30H,5-10,12,15-17H2,1H3,(H,28,35)
InChIKeyVUWJBJVGVGONTF-UHFFFAOYSA-N
MW488.60 g/mol
LogP1.76
Rot. Bonds7

About 5-[[7-(cyclopropylamino)-5-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methyl]-3,7-dihydro-2H-1,3,6-oxadiazepin-4-one

5-[[7-(cyclopropylamino)-5-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methyl]-3,7-dihydro-2H-1,3,6-oxadiazepin-4-one (PubChem CID 123435919) has the molecular formula C26H32N8O2 and a molecular weight of 488.60 g/mol. Its IUPAC name is 5-[[7-(cyclopropylamino)-5-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methyl]-3,7-dihydro-2H-1,3,6-oxadiazepin-4-one.

Molecular Properties

Compound Name5-[[7-(cyclopropylamino)-5-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methyl]-3,7-dihydro-2H-1,3,6-oxadiazepin-4-one
PubChem CID123435919
Molecular FormulaC26H32N8O2
Molecular Weight488.60 g/mol
Exact Mass488.26
IUPAC Name5-[[7-(cyclopropylamino)-5-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methyl]-3,7-dihydro-2H-1,3,6-oxadiazepin-4-one
SMILESCN1CCN(Cc2cccc(-c3cc(NC4CC4)n4ncc(CC5=NCOCNC5=O)c4n3)c2)CC1
InChIInChI=1S/C26H32N8O2/c1-32-7-9-33(10-8-32)15-18-3-2-4-19(11-18)22-13-24(30-21-5-6-21)34-25(31-22)20(14-29-34)12-23-26(35)28-17-36-16-27-23/h2-4,11,13-14,21,30H,5-10,12,15-17H2,1H3,(H,28,35)
InChIKeyVUWJBJVGVGONTF-UHFFFAOYSA-N
XLogP1.76
TPSA99.39 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.60
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-[[7-(cyclopropylamino)-5-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methyl]-3,7-dihydro-2H-1,3,6-oxadiazepin-4-one with MolForge

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Related Compounds

3-(2,3-dihydro-1H-inden-2-yl)-5-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-imidazo[4,5-b]pyrazin-2-one
CID 54764907
N-[3-[7-(cyclopropylamino)-3-[(Z)-(2-hydroxy-5-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]phenyl]propane-1-sulfonamide
CID 126491470
CID 89055931
CID 89055931
5-[[8-(cyclopropylamino)-6-[3-(morpholin-4-ylmethyl)phenyl]imidazo[1,2-a]pyrazin-3-yl]methylidene]imidazolidine-2,4-dione
CID 137161349
3-[7-(cyclopropylamino)-3-[(Z)-(2-hydroxy-5-oxoimidazolidin-4-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]-N-methylbenzenesulfonamide
CID 126491542
N-(1-benzylpiperidin-4-yl)-2-(3-methylphenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
CID 3230040
3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1H-indazol-4-amine
CID 39219874
4-[[(3-ethyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]-1H-pyridin-2-one
CID 11221666
methyl 3-[7-(cyclopropylamino)-3-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a]pyrimidin-5-yl]benzoate
CID 58313825
(3E)-3-[[7-(cyclopropylamino)-5-(3-hydroxyphenyl)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]-5-methylidenepyrrolidin-2-one
CID 159152681
2-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-1,3-thiazole-4-carbaldehyde
CID 82364136
5-[3-(bromomethylsulfanyl)phenyl]-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde
CID 87313842

Frequently Asked Questions

What is the IUPAC name of 5-[[7-(cyclopropylamino)-5-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methyl]-3,7-dihydro-2H-1,3,6-oxadiazepin-4-one?
The IUPAC name of 5-[[7-(cyclopropylamino)-5-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methyl]-3,7-dihydro-2H-1,3,6-oxadiazepin-4-one (CID 123435919) is 5-[[7-(cyclopropylamino)-5-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methyl]-3,7-dihydro-2H-1,3,6-oxadiazepin-4-one.
What is the SMILES notation for 5-[[7-(cyclopropylamino)-5-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methyl]-3,7-dihydro-2H-1,3,6-oxadiazepin-4-one?
The canonical SMILES for 5-[[7-(cyclopropylamino)-5-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methyl]-3,7-dihydro-2H-1,3,6-oxadiazepin-4-one is CN1CCN(Cc2cccc(-c3cc(NC4CC4)n4ncc(CC5=NCOCNC5=O)c4n3)c2)CC1.
What is the InChIKey of 5-[[7-(cyclopropylamino)-5-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methyl]-3,7-dihydro-2H-1,3,6-oxadiazepin-4-one?
The InChIKey is VUWJBJVGVGONTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N8O2/c1-32-7-9-33(10-8-32)15-18-3-2-4-19(11-18)22-13-24(30-21-5-6-21)34-25(31-22)20(14-29-34)12-23-26(35)28-17-36-16-27-23/h2-4,11,13-14,21,30H,5-10,12,15-17H2,1H3,(H,28,35).
What are the key properties of 5-[[7-(cyclopropylamino)-5-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methyl]-3,7-dihydro-2H-1,3,6-oxadiazepin-4-one?
5-[[7-(cyclopropylamino)-5-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methyl]-3,7-dihydro-2H-1,3,6-oxadiazepin-4-one has a molecular weight of 488.60 g/mol, XLogP of 1.76, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[7-(cyclopropylamino)-5-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methyl]-3,7-dihydro-2H-1,3,6-oxadiazepin-4-one is sourced from PubChem (CID 123435919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).