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

C21H30FN9 — CID 135128788

IUPAC2-(3-fluoropyrrolidin-1-yl)-N-[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]-9-propan-2-ylpurin-6-amine
SMILESCc1nn(C2CCN(C)C2)cc1Nc1nc(N2CCC(F)C2)nc2c1ncn2C(C)C
InChIInChI=1S/C21H30FN9/c1-13(2)30-12-23-18-19(25-21(26-20(18)30)29-8-5-15(22)9-29)24-17-11-31(27-14(17)3)16-6-7-28(4)10-16/h11-13,15-16H,5-10H2,1-4H3,(H,24,25,26)
InChIKeyATMKOXJTZJQJIV-UHFFFAOYSA-N
MW427.53 g/mol
LogP3.08
Rot. Bonds5

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

2-(3-fluoropyrrolidin-1-yl)-N-[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]-9-propan-2-ylpurin-6-amine (PubChem CID 135128788) has the molecular formula C21H30FN9 and a molecular weight of 427.53 g/mol. Its IUPAC name is 2-(3-fluoropyrrolidin-1-yl)-N-[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]-9-propan-2-ylpurin-6-amine.

Molecular Properties

Compound Name2-(3-fluoropyrrolidin-1-yl)-N-[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]-9-propan-2-ylpurin-6-amine
PubChem CID135128788
Molecular FormulaC21H30FN9
Molecular Weight427.53 g/mol
Exact Mass427.26
IUPAC Name2-(3-fluoropyrrolidin-1-yl)-N-[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]-9-propan-2-ylpurin-6-amine
SMILESCc1nn(C2CCN(C)C2)cc1Nc1nc(N2CCC(F)C2)nc2c1ncn2C(C)C
InChIInChI=1S/C21H30FN9/c1-13(2)30-12-23-18-19(25-21(26-20(18)30)29-8-5-15(22)9-29)24-17-11-31(27-14(17)3)16-6-7-28(4)10-16/h11-13,15-16H,5-10H2,1-4H3,(H,24,25,26)
InChIKeyATMKOXJTZJQJIV-UHFFFAOYSA-N
XLogP3.08
TPSA79.93 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoropyrrolidin-1-yl)-N-[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]-9-propan-2-ylpurin-6-amine?
The IUPAC name of 2-(3-fluoropyrrolidin-1-yl)-N-[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]-9-propan-2-ylpurin-6-amine (CID 135128788) is 2-(3-fluoropyrrolidin-1-yl)-N-[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]-9-propan-2-ylpurin-6-amine.
What is the SMILES notation for 2-(3-fluoropyrrolidin-1-yl)-N-[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]-9-propan-2-ylpurin-6-amine?
The canonical SMILES for 2-(3-fluoropyrrolidin-1-yl)-N-[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]-9-propan-2-ylpurin-6-amine is Cc1nn(C2CCN(C)C2)cc1Nc1nc(N2CCC(F)C2)nc2c1ncn2C(C)C.
What is the InChIKey of 2-(3-fluoropyrrolidin-1-yl)-N-[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]-9-propan-2-ylpurin-6-amine?
The InChIKey is ATMKOXJTZJQJIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30FN9/c1-13(2)30-12-23-18-19(25-21(26-20(18)30)29-8-5-15(22)9-29)24-17-11-31(27-14(17)3)16-6-7-28(4)10-16/h11-13,15-16H,5-10H2,1-4H3,(H,24,25,26).
What are the key properties of 2-(3-fluoropyrrolidin-1-yl)-N-[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]-9-propan-2-ylpurin-6-amine?
2-(3-fluoropyrrolidin-1-yl)-N-[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]-9-propan-2-ylpurin-6-amine has a molecular weight of 427.53 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoropyrrolidin-1-yl)-N-[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]-9-propan-2-ylpurin-6-amine is sourced from PubChem (CID 135128788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).