2-(3,3-difluoropyrrolidin-1-yl)-N-(1-methylpyrazol-4-yl)-9-propan-2-ylpurin-6-amine

C16H20F2N8 — CID 135128838

IUPAC2-(3,3-difluoropyrrolidin-1-yl)-N-(1-methylpyrazol-4-yl)-9-propan-2-ylpurin-6-amine
SMILESCC(C)n1cnc2c(Nc3cnn(C)c3)nc(N3CCC(F)(F)C3)nc21
InChIInChI=1S/C16H20F2N8/c1-10(2)26-9-19-12-13(21-11-6-20-24(3)7-11)22-15(23-14(12)26)25-5-4-16(17,18)8-25/h6-7,9-10H,4-5,8H2,1-3H3,(H,21,22,23)
InChIKeyHXTDITQLVOPKQH-UHFFFAOYSA-N
MW362.39 g/mol
LogP2.73
Rot. Bonds4

About 2-(3,3-difluoropyrrolidin-1-yl)-N-(1-methylpyrazol-4-yl)-9-propan-2-ylpurin-6-amine

2-(3,3-difluoropyrrolidin-1-yl)-N-(1-methylpyrazol-4-yl)-9-propan-2-ylpurin-6-amine (PubChem CID 135128838) has the molecular formula C16H20F2N8 and a molecular weight of 362.39 g/mol. Its IUPAC name is 2-(3,3-difluoropyrrolidin-1-yl)-N-(1-methylpyrazol-4-yl)-9-propan-2-ylpurin-6-amine.

Molecular Properties

Compound Name2-(3,3-difluoropyrrolidin-1-yl)-N-(1-methylpyrazol-4-yl)-9-propan-2-ylpurin-6-amine
PubChem CID135128838
Molecular FormulaC16H20F2N8
Molecular Weight362.39 g/mol
Exact Mass362.18
IUPAC Name2-(3,3-difluoropyrrolidin-1-yl)-N-(1-methylpyrazol-4-yl)-9-propan-2-ylpurin-6-amine
SMILESCC(C)n1cnc2c(Nc3cnn(C)c3)nc(N3CCC(F)(F)C3)nc21
InChIInChI=1S/C16H20F2N8/c1-10(2)26-9-19-12-13(21-11-6-20-24(3)7-11)22-15(23-14(12)26)25-5-4-16(17,18)8-25/h6-7,9-10H,4-5,8H2,1-3H3,(H,21,22,23)
InChIKeyHXTDITQLVOPKQH-UHFFFAOYSA-N
XLogP2.73
TPSA76.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluoropyrrolidin-1-yl)-N-(1-methylpyrazol-4-yl)-9-propan-2-ylpurin-6-amine?
The IUPAC name of 2-(3,3-difluoropyrrolidin-1-yl)-N-(1-methylpyrazol-4-yl)-9-propan-2-ylpurin-6-amine (CID 135128838) is 2-(3,3-difluoropyrrolidin-1-yl)-N-(1-methylpyrazol-4-yl)-9-propan-2-ylpurin-6-amine.
What is the SMILES notation for 2-(3,3-difluoropyrrolidin-1-yl)-N-(1-methylpyrazol-4-yl)-9-propan-2-ylpurin-6-amine?
The canonical SMILES for 2-(3,3-difluoropyrrolidin-1-yl)-N-(1-methylpyrazol-4-yl)-9-propan-2-ylpurin-6-amine is CC(C)n1cnc2c(Nc3cnn(C)c3)nc(N3CCC(F)(F)C3)nc21.
What is the InChIKey of 2-(3,3-difluoropyrrolidin-1-yl)-N-(1-methylpyrazol-4-yl)-9-propan-2-ylpurin-6-amine?
The InChIKey is HXTDITQLVOPKQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F2N8/c1-10(2)26-9-19-12-13(21-11-6-20-24(3)7-11)22-15(23-14(12)26)25-5-4-16(17,18)8-25/h6-7,9-10H,4-5,8H2,1-3H3,(H,21,22,23).
What are the key properties of 2-(3,3-difluoropyrrolidin-1-yl)-N-(1-methylpyrazol-4-yl)-9-propan-2-ylpurin-6-amine?
2-(3,3-difluoropyrrolidin-1-yl)-N-(1-methylpyrazol-4-yl)-9-propan-2-ylpurin-6-amine has a molecular weight of 362.39 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-difluoropyrrolidin-1-yl)-N-(1-methylpyrazol-4-yl)-9-propan-2-ylpurin-6-amine is sourced from PubChem (CID 135128838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).