5-[6-[(3S)-3-methylmorpholin-4-yl]-8-(4-methylsulfonylpiperazin-1-yl)-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine

C21H27F3N10O3S — CID 59333536

IUPAC5-[6-[(3S)-3-methylmorpholin-4-yl]-8-(4-methylsulfonylpiperazin-1-yl)-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine
SMILESC[C@H]1COCCN1c1nc(-c2cnc(N)nc2)nc2c1nc(N1CCN(S(C)(=O)=O)CC1)n2CC(F)(F)F
InChIInChI=1S/C21H27F3N10O3S/c1-13-11-37-8-7-33(13)17-15-18(30-16(29-17)14-9-26-19(25)27-10-14)34(12-21(22,23)24)20(28-15)31-3-5-32(6-4-31)38(2,35)36/h9-10,13H,3-8,11-12H2,1-2H3,(H2,25,26,27)/t13-/m0/s1
InChIKeyZSVUYZRKRFZCEQ-ZDUSSCGKSA-N
MW556.58 g/mol
LogP0.73
Rot. Bonds5

About 5-[6-[(3S)-3-methylmorpholin-4-yl]-8-(4-methylsulfonylpiperazin-1-yl)-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine

5-[6-[(3S)-3-methylmorpholin-4-yl]-8-(4-methylsulfonylpiperazin-1-yl)-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine (PubChem CID 59333536) has the molecular formula C21H27F3N10O3S and a molecular weight of 556.58 g/mol. Its IUPAC name is 5-[6-[(3S)-3-methylmorpholin-4-yl]-8-(4-methylsulfonylpiperazin-1-yl)-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[6-[(3S)-3-methylmorpholin-4-yl]-8-(4-methylsulfonylpiperazin-1-yl)-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine
PubChem CID59333536
Molecular FormulaC21H27F3N10O3S
Molecular Weight556.58 g/mol
Exact Mass556.19
IUPAC Name5-[6-[(3S)-3-methylmorpholin-4-yl]-8-(4-methylsulfonylpiperazin-1-yl)-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine
SMILESC[C@H]1COCCN1c1nc(-c2cnc(N)nc2)nc2c1nc(N1CCN(S(C)(=O)=O)CC1)n2CC(F)(F)F
InChIInChI=1S/C21H27F3N10O3S/c1-13-11-37-8-7-33(13)17-15-18(30-16(29-17)14-9-26-19(25)27-10-14)34(12-21(22,23)24)20(28-15)31-3-5-32(6-4-31)38(2,35)36/h9-10,13H,3-8,11-12H2,1-2H3,(H2,25,26,27)/t13-/m0/s1
InChIKeyZSVUYZRKRFZCEQ-ZDUSSCGKSA-N
XLogP0.73
TPSA148.49 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.58
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[(3S)-3-methylmorpholin-4-yl]-8-(4-methylsulfonylpiperazin-1-yl)-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine?
The IUPAC name of 5-[6-[(3S)-3-methylmorpholin-4-yl]-8-(4-methylsulfonylpiperazin-1-yl)-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine (CID 59333536) is 5-[6-[(3S)-3-methylmorpholin-4-yl]-8-(4-methylsulfonylpiperazin-1-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]-8-(4-methylsulfonylpiperazin-1-yl)-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine?
The canonical SMILES for 5-[6-[(3S)-3-methylmorpholin-4-yl]-8-(4-methylsulfonylpiperazin-1-yl)-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine is C[C@H]1COCCN1c1nc(-c2cnc(N)nc2)nc2c1nc(N1CCN(S(C)(=O)=O)CC1)n2CC(F)(F)F.
What is the InChIKey of 5-[6-[(3S)-3-methylmorpholin-4-yl]-8-(4-methylsulfonylpiperazin-1-yl)-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine?
The InChIKey is ZSVUYZRKRFZCEQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H27F3N10O3S/c1-13-11-37-8-7-33(13)17-15-18(30-16(29-17)14-9-26-19(25)27-10-14)34(12-21(22,23)24)20(28-15)31-3-5-32(6-4-31)38(2,35)36/h9-10,13H,3-8,11-12H2,1-2H3,(H2,25,26,27)/t13-/m0/s1.
What are the key properties of 5-[6-[(3S)-3-methylmorpholin-4-yl]-8-(4-methylsulfonylpiperazin-1-yl)-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine?
5-[6-[(3S)-3-methylmorpholin-4-yl]-8-(4-methylsulfonylpiperazin-1-yl)-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine has a molecular weight of 556.58 g/mol, XLogP of 0.73, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[(3S)-3-methylmorpholin-4-yl]-8-(4-methylsulfonylpiperazin-1-yl)-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine is sourced from PubChem (CID 59333536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).