5-[6-[(3S)-3-methylmorpholin-4-yl]-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine

C16H17F3N8O — CID 59333646

IUPAC5-[6-[(3S)-3-methylmorpholin-4-yl]-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine
SMILESC[C@H]1COCCN1c1nc(-c2cnc(N)nc2)nc2c1ncn2CC(F)(F)F
InChIInChI=1S/C16H17F3N8O/c1-9-6-28-3-2-27(9)14-11-13(26(8-23-11)7-16(17,18)19)24-12(25-14)10-4-21-15(20)22-5-10/h4-5,8-9H,2-3,6-7H2,1H3,(H2,20,21,22)/t9-/m0/s1
InChIKeyFRXQRQNZPLKQDN-VIFPVBQESA-N
MW394.36 g/mol
LogP1.65
Rot. Bonds3

About 5-[6-[(3S)-3-methylmorpholin-4-yl]-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine

5-[6-[(3S)-3-methylmorpholin-4-yl]-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine (PubChem CID 59333646) has the molecular formula C16H17F3N8O and a molecular weight of 394.36 g/mol. Its IUPAC name is 5-[6-[(3S)-3-methylmorpholin-4-yl]-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[6-[(3S)-3-methylmorpholin-4-yl]-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine
PubChem CID59333646
Molecular FormulaC16H17F3N8O
Molecular Weight394.36 g/mol
Exact Mass394.15
IUPAC Name5-[6-[(3S)-3-methylmorpholin-4-yl]-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine
SMILESC[C@H]1COCCN1c1nc(-c2cnc(N)nc2)nc2c1ncn2CC(F)(F)F
InChIInChI=1S/C16H17F3N8O/c1-9-6-28-3-2-27(9)14-11-13(26(8-23-11)7-16(17,18)19)24-12(25-14)10-4-21-15(20)22-5-10/h4-5,8-9H,2-3,6-7H2,1H3,(H2,20,21,22)/t9-/m0/s1
InChIKeyFRXQRQNZPLKQDN-VIFPVBQESA-N
XLogP1.65
TPSA107.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.36
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[(3S)-3-methylmorpholin-4-yl]-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine?
The IUPAC name of 5-[6-[(3S)-3-methylmorpholin-4-yl]-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine (CID 59333646) is 5-[6-[(3S)-3-methylmorpholin-4-yl]-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-[6-[(3S)-3-methylmorpholin-4-yl]-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine?
The canonical SMILES for 5-[6-[(3S)-3-methylmorpholin-4-yl]-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine is C[C@H]1COCCN1c1nc(-c2cnc(N)nc2)nc2c1ncn2CC(F)(F)F.
What is the InChIKey of 5-[6-[(3S)-3-methylmorpholin-4-yl]-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine?
The InChIKey is FRXQRQNZPLKQDN-VIFPVBQESA-N. The full InChI is InChI=1S/C16H17F3N8O/c1-9-6-28-3-2-27(9)14-11-13(26(8-23-11)7-16(17,18)19)24-12(25-14)10-4-21-15(20)22-5-10/h4-5,8-9H,2-3,6-7H2,1H3,(H2,20,21,22)/t9-/m0/s1.
What are the key properties of 5-[6-[(3S)-3-methylmorpholin-4-yl]-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine?
5-[6-[(3S)-3-methylmorpholin-4-yl]-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine has a molecular weight of 394.36 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[(3S)-3-methylmorpholin-4-yl]-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine is sourced from PubChem (CID 59333646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).