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

C28H30ClF6N13O2 — CID 158526466

IUPAC(3S)-4-[2-chloro-9-(2,2,2-trifluoroethyl)purin-6-yl]-3-methylmorpholine;5-[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.C[C@H]1COCCN1c1nc(Cl)nc2c1ncn2CC(F)(F)F
InChIInChI=1S/C16H17F3N8O.C12H13ClF3N5O/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;1-7-4-22-3-2-21(7)10-8-9(18-11(13)19-10)20(6-17-8)5-12(14,15)16/h4-5,8-9H,2-3,6-7H2,1H3,(H2,20,21,22);6-7H,2-5H2,1H3/t9-;7-/m00/s1
InChIKeyHMVPQCBRSJHUQX-ANNIYNITSA-N
MW730.08 g/mol
LogP3.92
Rot. Bonds5

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

(3S)-4-[2-chloro-9-(2,2,2-trifluoroethyl)purin-6-yl]-3-methylmorpholine;5-[6-[(3S)-3-methylmorpholin-4-yl]-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine (PubChem CID 158526466) has the molecular formula C28H30ClF6N13O2 and a molecular weight of 730.08 g/mol. Its IUPAC name is (3S)-4-[2-chloro-9-(2,2,2-trifluoroethyl)purin-6-yl]-3-methylmorpholine;5-[6-[(3S)-3-methylmorpholin-4-yl]-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name(3S)-4-[2-chloro-9-(2,2,2-trifluoroethyl)purin-6-yl]-3-methylmorpholine;5-[6-[(3S)-3-methylmorpholin-4-yl]-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine
PubChem CID158526466
Molecular FormulaC28H30ClF6N13O2
Molecular Weight730.08 g/mol
Exact Mass729.22
IUPAC Name(3S)-4-[2-chloro-9-(2,2,2-trifluoroethyl)purin-6-yl]-3-methylmorpholine;5-[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.C[C@H]1COCCN1c1nc(Cl)nc2c1ncn2CC(F)(F)F
InChIInChI=1S/C16H17F3N8O.C12H13ClF3N5O/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;1-7-4-22-3-2-21(7)10-8-9(18-11(13)19-10)20(6-17-8)5-12(14,15)16/h4-5,8-9H,2-3,6-7H2,1H3,(H2,20,21,22);6-7H,2-5H2,1H3/t9-;7-/m00/s1
InChIKeyHMVPQCBRSJHUQX-ANNIYNITSA-N
XLogP3.92
TPSA163.94 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.08
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Analyze (3S)-4-[2-chloro-9-(2,2,2-trifluoroethyl)purin-6-yl]-3-methylmorpholine;5-[6-[(3S)-3-methylmorpholin-4-yl]-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine with MolForge

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Related Compounds

(3S)-4-(2-chloro-7H-purin-6-yl)-3-methylmorpholine;(3S)-4-[2-chloro-9-(2,2,2-trifluoroethyl)purin-6-yl]-3-methylmorpholine
CID 157148736
5-(9-ethyl-6-morpholin-4-ylpurin-2-yl)pyrimidin-2-amine
CID 143903048
4-[2-chloro-9-(oxolan-3-ylmethyl)purin-6-yl]morpholine;methane;5-[6-morpholin-4-yl-9-(oxolan-3-ylmethyl)purin-2-yl]pyrimidin-2-amine;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidin-2-amine
CID 157345720
5-[4-[(3S)-3-methylmorpholin-4-yl]thieno[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine
CID 59829320
2-[(7R)-2-(2-aminopyrimidin-5-yl)-7-methyl-4-[(3S)-3-methylmorpholin-4-yl]-5H-furo[3,4-d]pyrimidin-7-yl]ethanol
CID 67505975
5-[6-morpholin-4-yl-9-(3-morpholin-4-ylpropyl)purin-2-yl]pyrimidin-2-amine
CID 66909825
1-[4-[2-(2-aminopyrimidin-5-yl)-6-[(3S)-3-methylmorpholin-4-yl]-9-(2-methylpropyl)purin-8-yl]piperazin-1-yl]ethanone;tert-butyl N-[5-[8-chloro-6-[(3S)-3-methylmorpholin-4-yl]-9-(2-methylpropyl)purin-2-yl]pyrimidin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 159540269
5-[4-[(3S)-3-methylmorpholin-4-yl]-7-propan-2-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]pyrimidin-2-amine
CID 59239620
[5-[6-[(3S)-3-methylmorpholin-4-yl]-8-(4-methylsulfonylpiperazin-1-yl)-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]carbamic acid
CID 66796010
(3R)-4-(2-chloro-7-methylpurin-6-yl)-3-methylmorpholine
CID 58222480
(3S)-4-(2-chloro-7-methylpurin-6-yl)-3-methylmorpholine
CID 58222500
carboxy hydrogen carbonate;5-[8-chloro-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine
CID 89145543

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[2-chloro-9-(2,2,2-trifluoroethyl)purin-6-yl]-3-methylmorpholine;5-[6-[(3S)-3-methylmorpholin-4-yl]-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine?
The IUPAC name of (3S)-4-[2-chloro-9-(2,2,2-trifluoroethyl)purin-6-yl]-3-methylmorpholine;5-[6-[(3S)-3-methylmorpholin-4-yl]-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine (CID 158526466) is (3S)-4-[2-chloro-9-(2,2,2-trifluoroethyl)purin-6-yl]-3-methylmorpholine;5-[6-[(3S)-3-methylmorpholin-4-yl]-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine.
What is the SMILES notation for (3S)-4-[2-chloro-9-(2,2,2-trifluoroethyl)purin-6-yl]-3-methylmorpholine;5-[6-[(3S)-3-methylmorpholin-4-yl]-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine?
The canonical SMILES for (3S)-4-[2-chloro-9-(2,2,2-trifluoroethyl)purin-6-yl]-3-methylmorpholine;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.C[C@H]1COCCN1c1nc(Cl)nc2c1ncn2CC(F)(F)F.
What is the InChIKey of (3S)-4-[2-chloro-9-(2,2,2-trifluoroethyl)purin-6-yl]-3-methylmorpholine;5-[6-[(3S)-3-methylmorpholin-4-yl]-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine?
The InChIKey is HMVPQCBRSJHUQX-ANNIYNITSA-N. The full InChI is InChI=1S/C16H17F3N8O.C12H13ClF3N5O/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;1-7-4-22-3-2-21(7)10-8-9(18-11(13)19-10)20(6-17-8)5-12(14,15)16/h4-5,8-9H,2-3,6-7H2,1H3,(H2,20,21,22);6-7H,2-5H2,1H3/t9-;7-/m00/s1.
What are the key properties of (3S)-4-[2-chloro-9-(2,2,2-trifluoroethyl)purin-6-yl]-3-methylmorpholine;5-[6-[(3S)-3-methylmorpholin-4-yl]-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine?
(3S)-4-[2-chloro-9-(2,2,2-trifluoroethyl)purin-6-yl]-3-methylmorpholine;5-[6-[(3S)-3-methylmorpholin-4-yl]-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine has a molecular weight of 730.08 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[2-chloro-9-(2,2,2-trifluoroethyl)purin-6-yl]-3-methylmorpholine;5-[6-[(3S)-3-methylmorpholin-4-yl]-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine is sourced from PubChem (CID 158526466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).