[5-(5-ethylpyrimidin-2-yl)-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-(4-methylpiperazin-1-yl)methanone

C18H25N7O — CID 97462023

IUPAC[5-(5-ethylpyrimidin-2-yl)-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCCc1cnc(N2Cc3c(C(=O)N4CCN(C)CC4)nn(C)c3C2)nc1
InChIInChI=1S/C18H25N7O/c1-4-13-9-19-18(20-10-13)25-11-14-15(12-25)23(3)21-16(14)17(26)24-7-5-22(2)6-8-24/h9-10H,4-8,11-12H2,1-3H3
InChIKeyHHEQUNHSZKMSAK-UHFFFAOYSA-N
MW355.45 g/mol
LogP0.68
Rot. Bonds3

About [5-(5-ethylpyrimidin-2-yl)-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-(4-methylpiperazin-1-yl)methanone

[5-(5-ethylpyrimidin-2-yl)-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 97462023) has the molecular formula C18H25N7O and a molecular weight of 355.45 g/mol. Its IUPAC name is [5-(5-ethylpyrimidin-2-yl)-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[5-(5-ethylpyrimidin-2-yl)-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-(4-methylpiperazin-1-yl)methanone
PubChem CID97462023
Molecular FormulaC18H25N7O
Molecular Weight355.45 g/mol
Exact Mass355.21
IUPAC Name[5-(5-ethylpyrimidin-2-yl)-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-(4-methylpiperazin-1-yl)methanone
SMILESCCc1cnc(N2Cc3c(C(=O)N4CCN(C)CC4)nn(C)c3C2)nc1
InChIInChI=1S/C18H25N7O/c1-4-13-9-19-18(20-10-13)25-11-14-15(12-25)23(3)21-16(14)17(26)24-7-5-22(2)6-8-24/h9-10H,4-8,11-12H2,1-3H3
InChIKeyHHEQUNHSZKMSAK-UHFFFAOYSA-N
XLogP0.68
TPSA70.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.45
LogP ≤ 50.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-(5-ethylpyrimidin-2-yl)-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [5-(5-ethylpyrimidin-2-yl)-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-(4-methylpiperazin-1-yl)methanone (CID 97462023) is [5-(5-ethylpyrimidin-2-yl)-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [5-(5-ethylpyrimidin-2-yl)-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [5-(5-ethylpyrimidin-2-yl)-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-(4-methylpiperazin-1-yl)methanone is CCc1cnc(N2Cc3c(C(=O)N4CCN(C)CC4)nn(C)c3C2)nc1.
What is the InChIKey of [5-(5-ethylpyrimidin-2-yl)-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is HHEQUNHSZKMSAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N7O/c1-4-13-9-19-18(20-10-13)25-11-14-15(12-25)23(3)21-16(14)17(26)24-7-5-22(2)6-8-24/h9-10H,4-8,11-12H2,1-3H3.
What are the key properties of [5-(5-ethylpyrimidin-2-yl)-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-(4-methylpiperazin-1-yl)methanone?
[5-(5-ethylpyrimidin-2-yl)-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 355.45 g/mol, XLogP of 0.68, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(5-ethylpyrimidin-2-yl)-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 97462023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).