9-ethyl-N-(1-pyridin-2-ylpyrrolidin-3-yl)-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-amine

C22H21F3N8 — CID 121483664

IUPAC9-ethyl-N-(1-pyridin-2-ylpyrrolidin-3-yl)-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-amine
SMILESCCn1c(-c2ccc(C(F)(F)F)nc2)nc2c(NC3CCN(c4ccccn4)C3)ncnc21
InChIInChI=1S/C22H21F3N8/c1-2-33-20(14-6-7-16(27-11-14)22(23,24)25)31-18-19(28-13-29-21(18)33)30-15-8-10-32(12-15)17-5-3-4-9-26-17/h3-7,9,11,13,15H,2,8,10,12H2,1H3,(H,28,29,30)
InChIKeyGHJLIIJMZUDNPN-UHFFFAOYSA-N
MW454.46 g/mol
LogP4.01
Rot. Bonds5

About 9-ethyl-N-(1-pyridin-2-ylpyrrolidin-3-yl)-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-amine

9-ethyl-N-(1-pyridin-2-ylpyrrolidin-3-yl)-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-amine (PubChem CID 121483664) has the molecular formula C22H21F3N8 and a molecular weight of 454.46 g/mol. Its IUPAC name is 9-ethyl-N-(1-pyridin-2-ylpyrrolidin-3-yl)-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-amine.

Molecular Properties

Compound Name9-ethyl-N-(1-pyridin-2-ylpyrrolidin-3-yl)-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-amine
PubChem CID121483664
Molecular FormulaC22H21F3N8
Molecular Weight454.46 g/mol
Exact Mass454.18
IUPAC Name9-ethyl-N-(1-pyridin-2-ylpyrrolidin-3-yl)-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-amine
SMILESCCn1c(-c2ccc(C(F)(F)F)nc2)nc2c(NC3CCN(c4ccccn4)C3)ncnc21
InChIInChI=1S/C22H21F3N8/c1-2-33-20(14-6-7-16(27-11-14)22(23,24)25)31-18-19(28-13-29-21(18)33)30-15-8-10-32(12-15)17-5-3-4-9-26-17/h3-7,9,11,13,15H,2,8,10,12H2,1H3,(H,28,29,30)
InChIKeyGHJLIIJMZUDNPN-UHFFFAOYSA-N
XLogP4.01
TPSA84.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.46
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 9-ethyl-N-(1-pyridin-2-ylpyrrolidin-3-yl)-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-amine?
The IUPAC name of 9-ethyl-N-(1-pyridin-2-ylpyrrolidin-3-yl)-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-amine (CID 121483664) is 9-ethyl-N-(1-pyridin-2-ylpyrrolidin-3-yl)-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-amine.
What is the SMILES notation for 9-ethyl-N-(1-pyridin-2-ylpyrrolidin-3-yl)-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-amine?
The canonical SMILES for 9-ethyl-N-(1-pyridin-2-ylpyrrolidin-3-yl)-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-amine is CCn1c(-c2ccc(C(F)(F)F)nc2)nc2c(NC3CCN(c4ccccn4)C3)ncnc21.
What is the InChIKey of 9-ethyl-N-(1-pyridin-2-ylpyrrolidin-3-yl)-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-amine?
The InChIKey is GHJLIIJMZUDNPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N8/c1-2-33-20(14-6-7-16(27-11-14)22(23,24)25)31-18-19(28-13-29-21(18)33)30-15-8-10-32(12-15)17-5-3-4-9-26-17/h3-7,9,11,13,15H,2,8,10,12H2,1H3,(H,28,29,30).
What are the key properties of 9-ethyl-N-(1-pyridin-2-ylpyrrolidin-3-yl)-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-amine?
9-ethyl-N-(1-pyridin-2-ylpyrrolidin-3-yl)-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-amine has a molecular weight of 454.46 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethyl-N-(1-pyridin-2-ylpyrrolidin-3-yl)-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-amine is sourced from PubChem (CID 121483664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).