(3S)-4-[6-[1-(benzenesulfonyl)cyclobutyl]-2-chloropyrimidin-4-yl]-3-methylmorpholine;(3S)-4-[2-chloro-6-[1-(4-methylphenyl)sulfonylcyclobutyl]pyrimidin-4-yl]-3-methylmorpholine

C39H46Cl2N6O6S2 — CID 157257781

IUPAC(3S)-4-[6-[1-(benzenesulfonyl)cyclobutyl]-2-chloropyrimidin-4-yl]-3-methylmorpholine;(3S)-4-[2-chloro-6-[1-(4-methylphenyl)sulfonylcyclobutyl]pyrimidin-4-yl]-3-methylmorpholine
SMILESC[C@H]1COCCN1c1cc(C2(S(=O)(=O)c3ccccc3)CCC2)nc(Cl)n1.Cc1ccc(S(=O)(=O)C2(c3cc(N4CCOC[C@@H]4C)nc(Cl)n3)CCC2)cc1
InChIInChI=1S/C20H24ClN3O3S.C19H22ClN3O3S/c1-14-4-6-16(7-5-14)28(25,26)20(8-3-9-20)17-12-18(23-19(21)22-17)24-10-11-27-13-15(24)2;1-14-13-26-11-10-23(14)17-12-16(21-18(20)22-17)19(8-5-9-19)27(24,25)15-6-3-2-4-7-15/h4-7,12,15H,3,8-11,13H2,1-2H3;2-4,6-7,12,14H,5,8-11,13H2,1H3/t15-;14-/m00/s1
InChIKeyAXCBJMBWTXRHIG-WMISSQJSSA-N
MW829.87 g/mol
LogP6.72
Rot. Bonds8

About (3S)-4-[6-[1-(benzenesulfonyl)cyclobutyl]-2-chloropyrimidin-4-yl]-3-methylmorpholine;(3S)-4-[2-chloro-6-[1-(4-methylphenyl)sulfonylcyclobutyl]pyrimidin-4-yl]-3-methylmorpholine

(3S)-4-[6-[1-(benzenesulfonyl)cyclobutyl]-2-chloropyrimidin-4-yl]-3-methylmorpholine;(3S)-4-[2-chloro-6-[1-(4-methylphenyl)sulfonylcyclobutyl]pyrimidin-4-yl]-3-methylmorpholine (PubChem CID 157257781) has the molecular formula C39H46Cl2N6O6S2 and a molecular weight of 829.87 g/mol. Its IUPAC name is (3S)-4-[6-[1-(benzenesulfonyl)cyclobutyl]-2-chloropyrimidin-4-yl]-3-methylmorpholine;(3S)-4-[2-chloro-6-[1-(4-methylphenyl)sulfonylcyclobutyl]pyrimidin-4-yl]-3-methylmorpholine.

Molecular Properties

Compound Name(3S)-4-[6-[1-(benzenesulfonyl)cyclobutyl]-2-chloropyrimidin-4-yl]-3-methylmorpholine;(3S)-4-[2-chloro-6-[1-(4-methylphenyl)sulfonylcyclobutyl]pyrimidin-4-yl]-3-methylmorpholine
PubChem CID157257781
Molecular FormulaC39H46Cl2N6O6S2
Molecular Weight829.87 g/mol
Exact Mass828.23
IUPAC Name(3S)-4-[6-[1-(benzenesulfonyl)cyclobutyl]-2-chloropyrimidin-4-yl]-3-methylmorpholine;(3S)-4-[2-chloro-6-[1-(4-methylphenyl)sulfonylcyclobutyl]pyrimidin-4-yl]-3-methylmorpholine
SMILESC[C@H]1COCCN1c1cc(C2(S(=O)(=O)c3ccccc3)CCC2)nc(Cl)n1.Cc1ccc(S(=O)(=O)C2(c3cc(N4CCOC[C@@H]4C)nc(Cl)n3)CCC2)cc1
InChIInChI=1S/C20H24ClN3O3S.C19H22ClN3O3S/c1-14-4-6-16(7-5-14)28(25,26)20(8-3-9-20)17-12-18(23-19(21)22-17)24-10-11-27-13-15(24)2;1-14-13-26-11-10-23(14)17-12-16(21-18(20)22-17)19(8-5-9-19)27(24,25)15-6-3-2-4-7-15/h4-7,12,15H,3,8-11,13H2,1-2H3;2-4,6-7,12,14H,5,8-11,13H2,1H3/t15-;14-/m00/s1
InChIKeyAXCBJMBWTXRHIG-WMISSQJSSA-N
XLogP6.72
TPSA144.78 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500829.87
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze (3S)-4-[6-[1-(benzenesulfonyl)cyclobutyl]-2-chloropyrimidin-4-yl]-3-methylmorpholine;(3S)-4-[2-chloro-6-[1-(4-methylphenyl)sulfonylcyclobutyl]pyrimidin-4-yl]-3-methylmorpholine with MolForge

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Related Compounds

CID 167996467
CID 167996467
2-[4-[4-[1-(benzenesulfonyl)cyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]-N-carbamoylanilino]acetic acid
CID 68842791
imino-[1-[6-[(3R)-3-methylmorpholin-4-yl]-2-methylsulfanylpyrimidin-4-yl]cyclopropyl]-oxo-phenyl-λ6-sulfane
CID 166756227
4-(2-chloro-6-methylpyrimidin-4-yl)-3-methylmorpholine
CID 62483626
[1-[2-chloro-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]cyclopentyl]methanesulfinic acid
CID 174603748
phenyl N-[5-[4-[1-(4-fluorophenyl)sulfonylcyclopropyl]-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]-2-pyridinyl]carbamate
CID 76561499
4-[2-chloro-6-[1-[2-(trifluoromethyl)phenyl]sulfinylcyclopropyl]pyrimidin-4-yl]-3-methylmorpholine
CID 163602148
N-[[4-[2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]oxan-4-yl]-methylidene-oxo-λ6-sulfanyl]-2,2,2-trifluoroacetamide
CID 123461629
[4-[4-[1-(2-fluorophenyl)sulfonylcyclopropyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]carbamic acid
CID 68954130
N-[2-chloro-6-[(3R)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methanimine
CID 146533977
[2-chloro-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-4-yl]methyl-phenylsulfanium
CID 143742143
1-[(2R)-1-hydroxypropan-2-yl]-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(1-pyridin-4-ylsulfonylcyclobutyl)pyrimidin-2-yl]phenyl]urea
CID 68846657

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[6-[1-(benzenesulfonyl)cyclobutyl]-2-chloropyrimidin-4-yl]-3-methylmorpholine;(3S)-4-[2-chloro-6-[1-(4-methylphenyl)sulfonylcyclobutyl]pyrimidin-4-yl]-3-methylmorpholine?
The IUPAC name of (3S)-4-[6-[1-(benzenesulfonyl)cyclobutyl]-2-chloropyrimidin-4-yl]-3-methylmorpholine;(3S)-4-[2-chloro-6-[1-(4-methylphenyl)sulfonylcyclobutyl]pyrimidin-4-yl]-3-methylmorpholine (CID 157257781) is (3S)-4-[6-[1-(benzenesulfonyl)cyclobutyl]-2-chloropyrimidin-4-yl]-3-methylmorpholine;(3S)-4-[2-chloro-6-[1-(4-methylphenyl)sulfonylcyclobutyl]pyrimidin-4-yl]-3-methylmorpholine.
What is the SMILES notation for (3S)-4-[6-[1-(benzenesulfonyl)cyclobutyl]-2-chloropyrimidin-4-yl]-3-methylmorpholine;(3S)-4-[2-chloro-6-[1-(4-methylphenyl)sulfonylcyclobutyl]pyrimidin-4-yl]-3-methylmorpholine?
The canonical SMILES for (3S)-4-[6-[1-(benzenesulfonyl)cyclobutyl]-2-chloropyrimidin-4-yl]-3-methylmorpholine;(3S)-4-[2-chloro-6-[1-(4-methylphenyl)sulfonylcyclobutyl]pyrimidin-4-yl]-3-methylmorpholine is C[C@H]1COCCN1c1cc(C2(S(=O)(=O)c3ccccc3)CCC2)nc(Cl)n1.Cc1ccc(S(=O)(=O)C2(c3cc(N4CCOC[C@@H]4C)nc(Cl)n3)CCC2)cc1.
What is the InChIKey of (3S)-4-[6-[1-(benzenesulfonyl)cyclobutyl]-2-chloropyrimidin-4-yl]-3-methylmorpholine;(3S)-4-[2-chloro-6-[1-(4-methylphenyl)sulfonylcyclobutyl]pyrimidin-4-yl]-3-methylmorpholine?
The InChIKey is AXCBJMBWTXRHIG-WMISSQJSSA-N. The full InChI is InChI=1S/C20H24ClN3O3S.C19H22ClN3O3S/c1-14-4-6-16(7-5-14)28(25,26)20(8-3-9-20)17-12-18(23-19(21)22-17)24-10-11-27-13-15(24)2;1-14-13-26-11-10-23(14)17-12-16(21-18(20)22-17)19(8-5-9-19)27(24,25)15-6-3-2-4-7-15/h4-7,12,15H,3,8-11,13H2,1-2H3;2-4,6-7,12,14H,5,8-11,13H2,1H3/t15-;14-/m00/s1.
What are the key properties of (3S)-4-[6-[1-(benzenesulfonyl)cyclobutyl]-2-chloropyrimidin-4-yl]-3-methylmorpholine;(3S)-4-[2-chloro-6-[1-(4-methylphenyl)sulfonylcyclobutyl]pyrimidin-4-yl]-3-methylmorpholine?
(3S)-4-[6-[1-(benzenesulfonyl)cyclobutyl]-2-chloropyrimidin-4-yl]-3-methylmorpholine;(3S)-4-[2-chloro-6-[1-(4-methylphenyl)sulfonylcyclobutyl]pyrimidin-4-yl]-3-methylmorpholine has a molecular weight of 829.87 g/mol, XLogP of 6.72, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[6-[1-(benzenesulfonyl)cyclobutyl]-2-chloropyrimidin-4-yl]-3-methylmorpholine;(3S)-4-[2-chloro-6-[1-(4-methylphenyl)sulfonylcyclobutyl]pyrimidin-4-yl]-3-methylmorpholine is sourced from PubChem (CID 157257781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).