2-(3-fluoro-4-methylpyrrolidin-1-yl)-N-(1-methylpyrazol-4-yl)-9-propan-2-ylpurin-6-amine;prop-2-enamide

C20H28FN9O — CID 144847943

IUPAC2-(3-fluoro-4-methylpyrrolidin-1-yl)-N-(1-methylpyrazol-4-yl)-9-propan-2-ylpurin-6-amine;prop-2-enamide
SMILESC=CC(N)=O.CC1CN(c2nc(Nc3cnn(C)c3)c3ncn(C(C)C)c3n2)CC1F
InChIInChI=1S/C17H23FN8.C3H5NO/c1-10(2)26-9-19-14-15(21-12-5-20-24(4)7-12)22-17(23-16(14)26)25-6-11(3)13(18)8-25;1-2-3(4)5/h5,7,9-11,13H,6,8H2,1-4H3,(H,21,22,23);2H,1H2,(H2,4,5)
InChIKeyYBNBOMMZRXNSIK-UHFFFAOYSA-N
MW429.50 g/mol
LogP2.34
Rot. Bonds5

About 2-(3-fluoro-4-methylpyrrolidin-1-yl)-N-(1-methylpyrazol-4-yl)-9-propan-2-ylpurin-6-amine;prop-2-enamide

2-(3-fluoro-4-methylpyrrolidin-1-yl)-N-(1-methylpyrazol-4-yl)-9-propan-2-ylpurin-6-amine;prop-2-enamide (PubChem CID 144847943) has the molecular formula C20H28FN9O and a molecular weight of 429.50 g/mol. Its IUPAC name is 2-(3-fluoro-4-methylpyrrolidin-1-yl)-N-(1-methylpyrazol-4-yl)-9-propan-2-ylpurin-6-amine;prop-2-enamide.

Molecular Properties

Compound Name2-(3-fluoro-4-methylpyrrolidin-1-yl)-N-(1-methylpyrazol-4-yl)-9-propan-2-ylpurin-6-amine;prop-2-enamide
PubChem CID144847943
Molecular FormulaC20H28FN9O
Molecular Weight429.50 g/mol
Exact Mass429.24
IUPAC Name2-(3-fluoro-4-methylpyrrolidin-1-yl)-N-(1-methylpyrazol-4-yl)-9-propan-2-ylpurin-6-amine;prop-2-enamide
SMILESC=CC(N)=O.CC1CN(c2nc(Nc3cnn(C)c3)c3ncn(C(C)C)c3n2)CC1F
InChIInChI=1S/C17H23FN8.C3H5NO/c1-10(2)26-9-19-14-15(21-12-5-20-24(4)7-12)22-17(23-16(14)26)25-6-11(3)13(18)8-25;1-2-3(4)5/h5,7,9-11,13H,6,8H2,1-4H3,(H,21,22,23);2H,1H2,(H2,4,5)
InChIKeyYBNBOMMZRXNSIK-UHFFFAOYSA-N
XLogP2.34
TPSA119.78 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-4-methylpyrrolidin-1-yl)-N-(1-methylpyrazol-4-yl)-9-propan-2-ylpurin-6-amine;prop-2-enamide?
The IUPAC name of 2-(3-fluoro-4-methylpyrrolidin-1-yl)-N-(1-methylpyrazol-4-yl)-9-propan-2-ylpurin-6-amine;prop-2-enamide (CID 144847943) is 2-(3-fluoro-4-methylpyrrolidin-1-yl)-N-(1-methylpyrazol-4-yl)-9-propan-2-ylpurin-6-amine;prop-2-enamide.
What is the SMILES notation for 2-(3-fluoro-4-methylpyrrolidin-1-yl)-N-(1-methylpyrazol-4-yl)-9-propan-2-ylpurin-6-amine;prop-2-enamide?
The canonical SMILES for 2-(3-fluoro-4-methylpyrrolidin-1-yl)-N-(1-methylpyrazol-4-yl)-9-propan-2-ylpurin-6-amine;prop-2-enamide is C=CC(N)=O.CC1CN(c2nc(Nc3cnn(C)c3)c3ncn(C(C)C)c3n2)CC1F.
What is the InChIKey of 2-(3-fluoro-4-methylpyrrolidin-1-yl)-N-(1-methylpyrazol-4-yl)-9-propan-2-ylpurin-6-amine;prop-2-enamide?
The InChIKey is YBNBOMMZRXNSIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN8.C3H5NO/c1-10(2)26-9-19-14-15(21-12-5-20-24(4)7-12)22-17(23-16(14)26)25-6-11(3)13(18)8-25;1-2-3(4)5/h5,7,9-11,13H,6,8H2,1-4H3,(H,21,22,23);2H,1H2,(H2,4,5).
What are the key properties of 2-(3-fluoro-4-methylpyrrolidin-1-yl)-N-(1-methylpyrazol-4-yl)-9-propan-2-ylpurin-6-amine;prop-2-enamide?
2-(3-fluoro-4-methylpyrrolidin-1-yl)-N-(1-methylpyrazol-4-yl)-9-propan-2-ylpurin-6-amine;prop-2-enamide has a molecular weight of 429.50 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-4-methylpyrrolidin-1-yl)-N-(1-methylpyrazol-4-yl)-9-propan-2-ylpurin-6-amine;prop-2-enamide is sourced from PubChem (CID 144847943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).