9-ethyl-2-(3-fluoropyrrolidin-1-yl)-N-[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]purin-6-amine

C20H28FN9 — CID 135128819

IUPAC9-ethyl-2-(3-fluoropyrrolidin-1-yl)-N-[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]purin-6-amine
SMILESCCn1cnc2c(Nc3cn(C4CCN(C)C4)nc3C)nc(N3CCC(F)C3)nc21
InChIInChI=1S/C20H28FN9/c1-4-28-12-22-17-18(24-20(25-19(17)28)29-8-5-14(21)9-29)23-16-11-30(26-13(16)2)15-6-7-27(3)10-15/h11-12,14-15H,4-10H2,1-3H3,(H,23,24,25)
InChIKeyBOAQOOOLXVNCPW-UHFFFAOYSA-N
MW413.51 g/mol
LogP2.52
Rot. Bonds5

About 9-ethyl-2-(3-fluoropyrrolidin-1-yl)-N-[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]purin-6-amine

9-ethyl-2-(3-fluoropyrrolidin-1-yl)-N-[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]purin-6-amine (PubChem CID 135128819) has the molecular formula C20H28FN9 and a molecular weight of 413.51 g/mol. Its IUPAC name is 9-ethyl-2-(3-fluoropyrrolidin-1-yl)-N-[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]purin-6-amine.

Molecular Properties

Compound Name9-ethyl-2-(3-fluoropyrrolidin-1-yl)-N-[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]purin-6-amine
PubChem CID135128819
Molecular FormulaC20H28FN9
Molecular Weight413.51 g/mol
Exact Mass413.25
IUPAC Name9-ethyl-2-(3-fluoropyrrolidin-1-yl)-N-[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]purin-6-amine
SMILESCCn1cnc2c(Nc3cn(C4CCN(C)C4)nc3C)nc(N3CCC(F)C3)nc21
InChIInChI=1S/C20H28FN9/c1-4-28-12-22-17-18(24-20(25-19(17)28)29-8-5-14(21)9-29)23-16-11-30(26-13(16)2)15-6-7-27(3)10-15/h11-12,14-15H,4-10H2,1-3H3,(H,23,24,25)
InChIKeyBOAQOOOLXVNCPW-UHFFFAOYSA-N
XLogP2.52
TPSA79.93 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.51
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 9-ethyl-2-(3-fluoropyrrolidin-1-yl)-N-[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]purin-6-amine?
The IUPAC name of 9-ethyl-2-(3-fluoropyrrolidin-1-yl)-N-[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]purin-6-amine (CID 135128819) is 9-ethyl-2-(3-fluoropyrrolidin-1-yl)-N-[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]purin-6-amine.
What is the SMILES notation for 9-ethyl-2-(3-fluoropyrrolidin-1-yl)-N-[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]purin-6-amine?
The canonical SMILES for 9-ethyl-2-(3-fluoropyrrolidin-1-yl)-N-[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]purin-6-amine is CCn1cnc2c(Nc3cn(C4CCN(C)C4)nc3C)nc(N3CCC(F)C3)nc21.
What is the InChIKey of 9-ethyl-2-(3-fluoropyrrolidin-1-yl)-N-[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]purin-6-amine?
The InChIKey is BOAQOOOLXVNCPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FN9/c1-4-28-12-22-17-18(24-20(25-19(17)28)29-8-5-14(21)9-29)23-16-11-30(26-13(16)2)15-6-7-27(3)10-15/h11-12,14-15H,4-10H2,1-3H3,(H,23,24,25).
What are the key properties of 9-ethyl-2-(3-fluoropyrrolidin-1-yl)-N-[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]purin-6-amine?
9-ethyl-2-(3-fluoropyrrolidin-1-yl)-N-[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]purin-6-amine has a molecular weight of 413.51 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethyl-2-(3-fluoropyrrolidin-1-yl)-N-[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]purin-6-amine is sourced from PubChem (CID 135128819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).