5-[2-morpholin-4-yl-9-[4-(2,2,2-trifluoroethyl)piperidin-4-yl]purin-6-yl]pyrimidin-2-amine

C20H24F3N9O — CID 67221051

IUPAC5-[2-morpholin-4-yl-9-[4-(2,2,2-trifluoroethyl)piperidin-4-yl]purin-6-yl]pyrimidin-2-amine
SMILESNc1ncc(-c2nc(N3CCOCC3)nc3c2ncn3C2(CC(F)(F)F)CCNCC2)cn1
InChIInChI=1S/C20H24F3N9O/c21-20(22,23)11-19(1-3-25-4-2-19)32-12-28-15-14(13-9-26-17(24)27-10-13)29-18(30-16(15)32)31-5-7-33-8-6-31/h9-10,12,25H,1-8,11H2,(H2,24,26,27)
InChIKeyPIINPEKKNJSZKV-UHFFFAOYSA-N
MW463.47 g/mol
LogP1.73
Rot. Bonds4

About 5-[2-morpholin-4-yl-9-[4-(2,2,2-trifluoroethyl)piperidin-4-yl]purin-6-yl]pyrimidin-2-amine

5-[2-morpholin-4-yl-9-[4-(2,2,2-trifluoroethyl)piperidin-4-yl]purin-6-yl]pyrimidin-2-amine (PubChem CID 67221051) has the molecular formula C20H24F3N9O and a molecular weight of 463.47 g/mol. Its IUPAC name is 5-[2-morpholin-4-yl-9-[4-(2,2,2-trifluoroethyl)piperidin-4-yl]purin-6-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[2-morpholin-4-yl-9-[4-(2,2,2-trifluoroethyl)piperidin-4-yl]purin-6-yl]pyrimidin-2-amine
PubChem CID67221051
Molecular FormulaC20H24F3N9O
Molecular Weight463.47 g/mol
Exact Mass463.21
IUPAC Name5-[2-morpholin-4-yl-9-[4-(2,2,2-trifluoroethyl)piperidin-4-yl]purin-6-yl]pyrimidin-2-amine
SMILESNc1ncc(-c2nc(N3CCOCC3)nc3c2ncn3C2(CC(F)(F)F)CCNCC2)cn1
InChIInChI=1S/C20H24F3N9O/c21-20(22,23)11-19(1-3-25-4-2-19)32-12-28-15-14(13-9-26-17(24)27-10-13)29-18(30-16(15)32)31-5-7-33-8-6-31/h9-10,12,25H,1-8,11H2,(H2,24,26,27)
InChIKeyPIINPEKKNJSZKV-UHFFFAOYSA-N
XLogP1.73
TPSA119.90 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.47
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 5-[2-morpholin-4-yl-9-[4-(2,2,2-trifluoroethyl)piperidin-4-yl]purin-6-yl]pyrimidin-2-amine?
The IUPAC name of 5-[2-morpholin-4-yl-9-[4-(2,2,2-trifluoroethyl)piperidin-4-yl]purin-6-yl]pyrimidin-2-amine (CID 67221051) is 5-[2-morpholin-4-yl-9-[4-(2,2,2-trifluoroethyl)piperidin-4-yl]purin-6-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-[2-morpholin-4-yl-9-[4-(2,2,2-trifluoroethyl)piperidin-4-yl]purin-6-yl]pyrimidin-2-amine?
The canonical SMILES for 5-[2-morpholin-4-yl-9-[4-(2,2,2-trifluoroethyl)piperidin-4-yl]purin-6-yl]pyrimidin-2-amine is Nc1ncc(-c2nc(N3CCOCC3)nc3c2ncn3C2(CC(F)(F)F)CCNCC2)cn1.
What is the InChIKey of 5-[2-morpholin-4-yl-9-[4-(2,2,2-trifluoroethyl)piperidin-4-yl]purin-6-yl]pyrimidin-2-amine?
The InChIKey is PIINPEKKNJSZKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24F3N9O/c21-20(22,23)11-19(1-3-25-4-2-19)32-12-28-15-14(13-9-26-17(24)27-10-13)29-18(30-16(15)32)31-5-7-33-8-6-31/h9-10,12,25H,1-8,11H2,(H2,24,26,27).
What are the key properties of 5-[2-morpholin-4-yl-9-[4-(2,2,2-trifluoroethyl)piperidin-4-yl]purin-6-yl]pyrimidin-2-amine?
5-[2-morpholin-4-yl-9-[4-(2,2,2-trifluoroethyl)piperidin-4-yl]purin-6-yl]pyrimidin-2-amine has a molecular weight of 463.47 g/mol, XLogP of 1.73, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-morpholin-4-yl-9-[4-(2,2,2-trifluoroethyl)piperidin-4-yl]purin-6-yl]pyrimidin-2-amine is sourced from PubChem (CID 67221051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).