4-[(1-methylpyrazol-4-yl)amino]-2-[(1-prop-2-enoylpiperidin-3-yl)amino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one

C18H22N8O2 — CID 146367229

IUPAC4-[(1-methylpyrazol-4-yl)amino]-2-[(1-prop-2-enoylpiperidin-3-yl)amino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
SMILESC=CC(=O)N1CCCC(Nc2nc3c(c(Nc4cnn(C)c4)n2)C(=O)NC3)C1
InChIInChI=1S/C18H22N8O2/c1-3-14(27)26-6-4-5-11(10-26)22-18-23-13-8-19-17(28)15(13)16(24-18)21-12-7-20-25(2)9-12/h3,7,9,11H,1,4-6,8,10H2,2H3,(H,19,28)(H2,21,22,23,24)
InChIKeyHGGGFNLVPKEMAV-UHFFFAOYSA-N
MW382.43 g/mol
LogP0.79
Rot. Bonds5

About 4-[(1-methylpyrazol-4-yl)amino]-2-[(1-prop-2-enoylpiperidin-3-yl)amino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one

4-[(1-methylpyrazol-4-yl)amino]-2-[(1-prop-2-enoylpiperidin-3-yl)amino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one (PubChem CID 146367229) has the molecular formula C18H22N8O2 and a molecular weight of 382.43 g/mol. Its IUPAC name is 4-[(1-methylpyrazol-4-yl)amino]-2-[(1-prop-2-enoylpiperidin-3-yl)amino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one.

Molecular Properties

Compound Name4-[(1-methylpyrazol-4-yl)amino]-2-[(1-prop-2-enoylpiperidin-3-yl)amino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
PubChem CID146367229
Molecular FormulaC18H22N8O2
Molecular Weight382.43 g/mol
Exact Mass382.19
IUPAC Name4-[(1-methylpyrazol-4-yl)amino]-2-[(1-prop-2-enoylpiperidin-3-yl)amino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one
SMILESC=CC(=O)N1CCCC(Nc2nc3c(c(Nc4cnn(C)c4)n2)C(=O)NC3)C1
InChIInChI=1S/C18H22N8O2/c1-3-14(27)26-6-4-5-11(10-26)22-18-23-13-8-19-17(28)15(13)16(24-18)21-12-7-20-25(2)9-12/h3,7,9,11H,1,4-6,8,10H2,2H3,(H,19,28)(H2,21,22,23,24)
InChIKeyHGGGFNLVPKEMAV-UHFFFAOYSA-N
XLogP0.79
TPSA117.07 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.43
LogP ≤ 50.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 122181630
6-Methyl-4-[(1-methylcyclopropyl)amino]-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrido[4,3-d]pyrimidin-5-one
CID 163201216
6-acetyl-N-[1-methyl-5-(methylcarbamoyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
CID 54759654
6-cyclopropyl-N-[1-methyl-5-(2-methylpropylcarbamoyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
CID 54760196
6-cyclopropyl-N-[5-(dimethylcarbamoyl)-1-ethylpyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
CID 54760198
N-[1-methyl-5-(methylcarbamoyl)pyrazol-4-yl]-6-(4-methylpiperazin-1-yl)-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
CID 54760942
6-Cyclopropyl-3-(pyrimidin-5-ylamino)-pyrazine-2-carboxylic acid [1-methyl-5-(1-methyl-azetidin-3-ylcarbamoyl)-1H-pyrazol-4-yl]-amide
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6-cyclopropyl-N-[1-methyl-5-(methylcarbamoyl)-1H-pyrazol-4-yl]-3-[(pyrimidin-5-yl)amino]pyrazine-2-carboxamide
CID 54761299
6-cyclopropyl-N-[5-[ethyl(methyl)carbamoyl]-1-methylpyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
CID 54761641
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CID 54761642
6-cyclopropyl-N-[5-[2-(dimethylamino)ethylcarbamoyl]-1-methylpyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
CID 54761819

Frequently Asked Questions

What is the IUPAC name of 4-[(1-methylpyrazol-4-yl)amino]-2-[(1-prop-2-enoylpiperidin-3-yl)amino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
The IUPAC name of 4-[(1-methylpyrazol-4-yl)amino]-2-[(1-prop-2-enoylpiperidin-3-yl)amino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one (CID 146367229) is 4-[(1-methylpyrazol-4-yl)amino]-2-[(1-prop-2-enoylpiperidin-3-yl)amino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one.
What is the SMILES notation for 4-[(1-methylpyrazol-4-yl)amino]-2-[(1-prop-2-enoylpiperidin-3-yl)amino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
The canonical SMILES for 4-[(1-methylpyrazol-4-yl)amino]-2-[(1-prop-2-enoylpiperidin-3-yl)amino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one is C=CC(=O)N1CCCC(Nc2nc3c(c(Nc4cnn(C)c4)n2)C(=O)NC3)C1.
What is the InChIKey of 4-[(1-methylpyrazol-4-yl)amino]-2-[(1-prop-2-enoylpiperidin-3-yl)amino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
The InChIKey is HGGGFNLVPKEMAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N8O2/c1-3-14(27)26-6-4-5-11(10-26)22-18-23-13-8-19-17(28)15(13)16(24-18)21-12-7-20-25(2)9-12/h3,7,9,11H,1,4-6,8,10H2,2H3,(H,19,28)(H2,21,22,23,24).
What are the key properties of 4-[(1-methylpyrazol-4-yl)amino]-2-[(1-prop-2-enoylpiperidin-3-yl)amino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one?
4-[(1-methylpyrazol-4-yl)amino]-2-[(1-prop-2-enoylpiperidin-3-yl)amino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one has a molecular weight of 382.43 g/mol, XLogP of 0.79, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methylpyrazol-4-yl)amino]-2-[(1-prop-2-enoylpiperidin-3-yl)amino]-6,7-dihydropyrrolo[3,4-d]pyrimidin-5-one is sourced from PubChem (CID 146367229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).