[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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Related Compounds

[5-(cyclopentylmethyl)-1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazol-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 97389072
[1-methyl-3-(pyrrolidine-1-carbonyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-pyrazin-2-ylmethanone
CID 91917559
[5-(4-ethylphenyl)sulfonyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl]-pyrrolidin-1-ylmethanone
CID 53066748
N-[(4-ethylphenyl)methyl]-4-[1-methyl-3-(pyrrolidine-1-carbonyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-4-oxobutanamide
CID 53017996
[1-methyl-3-(pyrrolidine-1-carbonyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]-(oxolan-2-yl)methanone
CID 91917560
1-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]ethanone
CID 58567804
(5-cyclopropyl-1-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-3-yl)-piperidin-1-ylmethanone
CID 163198682
4-[5-(5-ethylpyrimidin-2-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3-carbonyl]piperazin-2-one
CID 97388974
(1-methyl-6-methylsulfonyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-3-yl)-(4-methylpiperazin-1-yl)methanone;bis(2,2,2-trifluoroacetic acid)
CID 155823662
N-(3-tert-butyl-1-methylpyrazol-5-yl)-4-(5-ethylpyrimidin-2-yl)-1,4-diazepane-1-carboxamide
CID 25269221
(1-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazol-3-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 110389044
cyclobutyl-[1-methyl-3-(morpholine-4-carbonyl)-4,6-dihydropyrrolo[3,4-d]pyrazol-5-yl]methanone
CID 91917561

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).