(3S)-4-(2-chloro-7H-purin-6-yl)-3-methylmorpholine;(3S)-4-[2-chloro-9-(2,2,2-trifluoroethyl)purin-6-yl]-3-methylmorpholine

C22H25Cl2F3N10O2 — CID 157148736

IUPAC(3S)-4-(2-chloro-7H-purin-6-yl)-3-methylmorpholine;(3S)-4-[2-chloro-9-(2,2,2-trifluoroethyl)purin-6-yl]-3-methylmorpholine
SMILESC[C@H]1COCCN1c1nc(Cl)nc2c1ncn2CC(F)(F)F.C[C@H]1COCCN1c1nc(Cl)nc2nc[nH]c12
InChIInChI=1S/C12H13ClF3N5O.C10H12ClN5O/c1-7-4-22-3-2-21(7)10-8-9(18-11(13)19-10)20(6-17-8)5-12(14,15)16;1-6-4-17-3-2-16(6)9-7-8(13-5-12-7)14-10(11)15-9/h6-7H,2-5H2,1H3;5-6H,2-4H2,1H3,(H,12,13,14,15)/t7-;6-/m00/s1
InChIKeyAKZWRKLMRJAILC-KSTOEEEWSA-N
MW589.41 g/mol
LogP3.50
Rot. Bonds3

About (3S)-4-(2-chloro-7H-purin-6-yl)-3-methylmorpholine;(3S)-4-[2-chloro-9-(2,2,2-trifluoroethyl)purin-6-yl]-3-methylmorpholine

(3S)-4-(2-chloro-7H-purin-6-yl)-3-methylmorpholine;(3S)-4-[2-chloro-9-(2,2,2-trifluoroethyl)purin-6-yl]-3-methylmorpholine (PubChem CID 157148736) has the molecular formula C22H25Cl2F3N10O2 and a molecular weight of 589.41 g/mol. Its IUPAC name is (3S)-4-(2-chloro-7H-purin-6-yl)-3-methylmorpholine;(3S)-4-[2-chloro-9-(2,2,2-trifluoroethyl)purin-6-yl]-3-methylmorpholine.

Molecular Properties

Compound Name(3S)-4-(2-chloro-7H-purin-6-yl)-3-methylmorpholine;(3S)-4-[2-chloro-9-(2,2,2-trifluoroethyl)purin-6-yl]-3-methylmorpholine
PubChem CID157148736
Molecular FormulaC22H25Cl2F3N10O2
Molecular Weight589.41 g/mol
Exact Mass588.15
IUPAC Name(3S)-4-(2-chloro-7H-purin-6-yl)-3-methylmorpholine;(3S)-4-[2-chloro-9-(2,2,2-trifluoroethyl)purin-6-yl]-3-methylmorpholine
SMILESC[C@H]1COCCN1c1nc(Cl)nc2c1ncn2CC(F)(F)F.C[C@H]1COCCN1c1nc(Cl)nc2nc[nH]c12
InChIInChI=1S/C12H13ClF3N5O.C10H12ClN5O/c1-7-4-22-3-2-21(7)10-8-9(18-11(13)19-10)20(6-17-8)5-12(14,15)16;1-6-4-17-3-2-16(6)9-7-8(13-5-12-7)14-10(11)15-9/h6-7H,2-5H2,1H3;5-6H,2-4H2,1H3,(H,12,13,14,15)/t7-;6-/m00/s1
InChIKeyAKZWRKLMRJAILC-KSTOEEEWSA-N
XLogP3.50
TPSA123.00 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.41
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze (3S)-4-(2-chloro-7H-purin-6-yl)-3-methylmorpholine;(3S)-4-[2-chloro-9-(2,2,2-trifluoroethyl)purin-6-yl]-3-methylmorpholine with MolForge

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Related Compounds

(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
(3S)-4-(2-chloro-7-methylpurin-6-yl)-3-methylmorpholine
CID 58222500
(3R)-4-(2-chloro-7-methylpurin-6-yl)-3-methylmorpholine
CID 58222480
2-chloro-6-(2-methylpiperidin-1-yl)-7H-purine
CID 104787123
[4-(2-chloro-7H-purin-6-yl)-5-methylmorpholin-2-yl]methanol
CID 104697888
(3R)-4-[2-chloro-7-(chloromethyl)thieno[3,2-d]pyrimidin-4-yl]-3-methylmorpholine
CID 164581544
8-(2-chloro-7H-purin-6-yl)-3-oxa-8-azabicyclo[3.2.1]octane
CID 59605463
(3R)-4-[2-chloro-7-(sulfonylmethyl)thieno[3,2-d]pyrimidin-4-yl]-3-methylmorpholine
CID 175769929
4-(2-chlorothieno[3,2-d]pyrimidin-4-yl)-3-methylmorpholine
CID 72570064
(3R)-4-(2-chlorothieno[3,2-d]pyrimidin-4-yl)-3-methylmorpholine
CID 164581492
4-[4-chloro-6-[(3S)-3-methylmorpholin-4-yl]-1,3,5-triazin-2-yl]-3-methylmorpholine
CID 139520999
1-(2-chloro-9-ethylpurin-6-yl)piperidin-4-ol
CID 168921173

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(2-chloro-7H-purin-6-yl)-3-methylmorpholine;(3S)-4-[2-chloro-9-(2,2,2-trifluoroethyl)purin-6-yl]-3-methylmorpholine?
The IUPAC name of (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) is (3S)-4-(2-chloro-7H-purin-6-yl)-3-methylmorpholine;(3S)-4-[2-chloro-9-(2,2,2-trifluoroethyl)purin-6-yl]-3-methylmorpholine.
What is the SMILES notation for (3S)-4-(2-chloro-7H-purin-6-yl)-3-methylmorpholine;(3S)-4-[2-chloro-9-(2,2,2-trifluoroethyl)purin-6-yl]-3-methylmorpholine?
The canonical SMILES for (3S)-4-(2-chloro-7H-purin-6-yl)-3-methylmorpholine;(3S)-4-[2-chloro-9-(2,2,2-trifluoroethyl)purin-6-yl]-3-methylmorpholine is C[C@H]1COCCN1c1nc(Cl)nc2c1ncn2CC(F)(F)F.C[C@H]1COCCN1c1nc(Cl)nc2nc[nH]c12.
What is the InChIKey of (3S)-4-(2-chloro-7H-purin-6-yl)-3-methylmorpholine;(3S)-4-[2-chloro-9-(2,2,2-trifluoroethyl)purin-6-yl]-3-methylmorpholine?
The InChIKey is AKZWRKLMRJAILC-KSTOEEEWSA-N. The full InChI is InChI=1S/C12H13ClF3N5O.C10H12ClN5O/c1-7-4-22-3-2-21(7)10-8-9(18-11(13)19-10)20(6-17-8)5-12(14,15)16;1-6-4-17-3-2-16(6)9-7-8(13-5-12-7)14-10(11)15-9/h6-7H,2-5H2,1H3;5-6H,2-4H2,1H3,(H,12,13,14,15)/t7-;6-/m00/s1.
What are the key properties of (3S)-4-(2-chloro-7H-purin-6-yl)-3-methylmorpholine;(3S)-4-[2-chloro-9-(2,2,2-trifluoroethyl)purin-6-yl]-3-methylmorpholine?
(3S)-4-(2-chloro-7H-purin-6-yl)-3-methylmorpholine;(3S)-4-[2-chloro-9-(2,2,2-trifluoroethyl)purin-6-yl]-3-methylmorpholine has a molecular weight of 589.41 g/mol, XLogP of 3.50, 3 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(2-chloro-7H-purin-6-yl)-3-methylmorpholine;(3S)-4-[2-chloro-9-(2,2,2-trifluoroethyl)purin-6-yl]-3-methylmorpholine is sourced from PubChem (CID 157148736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).