(3S)-4-(2-chloro-7-methylpurin-6-yl)-3-ethylmorpholine;2,6-dichloro-7-methylpurine;1-ethyl-3-[4-[6-[(3S)-3-ethylmorpholin-4-yl]-7-methylpurin-2-yl]phenyl]urea

C39H47Cl3N16O3 — CID 158796945

IUPAC(3S)-4-(2-chloro-7-methylpurin-6-yl)-3-ethylmorpholine;2,6-dichloro-7-methylpurine;1-ethyl-3-[4-[6-[(3S)-3-ethylmorpholin-4-yl]-7-methylpurin-2-yl]phenyl]urea
SMILESCCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3CC)c3c(ncn3C)n2)cc1.CC[C@H]1COCCN1c1nc(Cl)nc2ncn(C)c12.Cn1cnc2nc(Cl)nc(Cl)c21
InChIInChI=1S/C21H27N7O2.C12H16ClN5O.C6H4Cl2N4/c1-4-16-12-30-11-10-28(16)20-17-19(23-13-27(17)3)25-18(26-20)14-6-8-15(9-7-14)24-21(29)22-5-2;1-3-8-6-19-5-4-18(8)11-9-10(14-7-17(9)2)15-12(13)16-11;1-12-2-9-5-3(12)4(7)10-6(8)11-5/h6-9,13,16H,4-5,10-12H2,1-3H3,(H2,22,24,29);7-8H,3-6H2,1-2H3;2H,1H3/t16-;8-;/m00./s1
InChIKeyISZADOJCJUUWKI-SZRRAYFDSA-N
MW894.27 g/mol
LogP6.09
Rot. Bonds7

About (3S)-4-(2-chloro-7-methylpurin-6-yl)-3-ethylmorpholine;2,6-dichloro-7-methylpurine;1-ethyl-3-[4-[6-[(3S)-3-ethylmorpholin-4-yl]-7-methylpurin-2-yl]phenyl]urea

(3S)-4-(2-chloro-7-methylpurin-6-yl)-3-ethylmorpholine;2,6-dichloro-7-methylpurine;1-ethyl-3-[4-[6-[(3S)-3-ethylmorpholin-4-yl]-7-methylpurin-2-yl]phenyl]urea (PubChem CID 158796945) has the molecular formula C39H47Cl3N16O3 and a molecular weight of 894.27 g/mol. Its IUPAC name is (3S)-4-(2-chloro-7-methylpurin-6-yl)-3-ethylmorpholine;2,6-dichloro-7-methylpurine;1-ethyl-3-[4-[6-[(3S)-3-ethylmorpholin-4-yl]-7-methylpurin-2-yl]phenyl]urea.

Molecular Properties

Compound Name(3S)-4-(2-chloro-7-methylpurin-6-yl)-3-ethylmorpholine;2,6-dichloro-7-methylpurine;1-ethyl-3-[4-[6-[(3S)-3-ethylmorpholin-4-yl]-7-methylpurin-2-yl]phenyl]urea
PubChem CID158796945
Molecular FormulaC39H47Cl3N16O3
Molecular Weight894.27 g/mol
Exact Mass892.31
IUPAC Name(3S)-4-(2-chloro-7-methylpurin-6-yl)-3-ethylmorpholine;2,6-dichloro-7-methylpurine;1-ethyl-3-[4-[6-[(3S)-3-ethylmorpholin-4-yl]-7-methylpurin-2-yl]phenyl]urea
SMILESCCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3CC)c3c(ncn3C)n2)cc1.CC[C@H]1COCCN1c1nc(Cl)nc2ncn(C)c12.Cn1cnc2nc(Cl)nc(Cl)c21
InChIInChI=1S/C21H27N7O2.C12H16ClN5O.C6H4Cl2N4/c1-4-16-12-30-11-10-28(16)20-17-19(23-13-27(17)3)25-18(26-20)14-6-8-15(9-7-14)24-21(29)22-5-2;1-3-8-6-19-5-4-18(8)11-9-10(14-7-17(9)2)15-12(13)16-11;1-12-2-9-5-3(12)4(7)10-6(8)11-5/h6-9,13,16H,4-5,10-12H2,1-3H3,(H2,22,24,29);7-8H,3-6H2,1-2H3;2H,1H3/t16-;8-;/m00./s1
InChIKeyISZADOJCJUUWKI-SZRRAYFDSA-N
XLogP6.09
TPSA196.87 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds7
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500894.27
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Analyze (3S)-4-(2-chloro-7-methylpurin-6-yl)-3-ethylmorpholine;2,6-dichloro-7-methylpurine;1-ethyl-3-[4-[6-[(3S)-3-ethylmorpholin-4-yl]-7-methylpurin-2-yl]phenyl]urea with MolForge

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Related Compounds

3-[1-[8-(2-Chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]-1-(2-methoxyethyl)-1-methylurea
CID 155529389
1-Ethyl-3-[4-(7-methyl-6-morpholin-4-ylpurin-2-yl)phenyl]urea
CID 51355056
1-ethyl-3-[4-[7-methyl-6-[(3S)-3-methylmorpholin-4-yl]purin-2-yl]phenyl]urea
CID 51355057
1-ethyl-3-[4-[7-methyl-6-[(3R)-3-methylmorpholin-4-yl]purin-2-yl]phenyl]urea
CID 51355058
(S)-1-ethyl-3-(4-(6-(3-ethylmorpholino)-7-methyl-7H-purin-2-yl)phenyl)urea
CID 51355343
1-ethyl-3-[4-[7-ethyl-6-[(3S)-3-methylmorpholin-4-yl]purin-2-yl]phenyl]urea
CID 51355345
1-ethyl-3-[4-[9-ethyl-6-[(3S)-3-methylmorpholin-4-yl]purin-2-yl]phenyl]urea
CID 67094257
1-ethyl-3-[4-[9-methyl-6-[(3S)-3-methylmorpholin-4-yl]purin-2-yl]phenyl]urea
CID 67094333
9-cyclopentyl-2-(4-methylpiperazin-1-yl)-N-[4-(morpholin-4-ylmethyl)phenyl]purin-6-amine
CID 142432639
1-[4-[3-butyl-7-[(3S)-3-methylmorpholin-4-yl]imidazo[4,5-b]pyridin-5-yl]phenyl]-3-ethylurea
CID 137634261
1-ethyl-3-[4-[7-[(3S)-3-methylmorpholin-4-yl]-3-propylimidazo[4,5-b]pyridin-5-yl]phenyl]urea
CID 137645884
N-[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]piperidin-4-yl]morpholine-4-carboxamide
CID 155547378

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(2-chloro-7-methylpurin-6-yl)-3-ethylmorpholine;2,6-dichloro-7-methylpurine;1-ethyl-3-[4-[6-[(3S)-3-ethylmorpholin-4-yl]-7-methylpurin-2-yl]phenyl]urea?
The IUPAC name of (3S)-4-(2-chloro-7-methylpurin-6-yl)-3-ethylmorpholine;2,6-dichloro-7-methylpurine;1-ethyl-3-[4-[6-[(3S)-3-ethylmorpholin-4-yl]-7-methylpurin-2-yl]phenyl]urea (CID 158796945) is (3S)-4-(2-chloro-7-methylpurin-6-yl)-3-ethylmorpholine;2,6-dichloro-7-methylpurine;1-ethyl-3-[4-[6-[(3S)-3-ethylmorpholin-4-yl]-7-methylpurin-2-yl]phenyl]urea.
What is the SMILES notation for (3S)-4-(2-chloro-7-methylpurin-6-yl)-3-ethylmorpholine;2,6-dichloro-7-methylpurine;1-ethyl-3-[4-[6-[(3S)-3-ethylmorpholin-4-yl]-7-methylpurin-2-yl]phenyl]urea?
The canonical SMILES for (3S)-4-(2-chloro-7-methylpurin-6-yl)-3-ethylmorpholine;2,6-dichloro-7-methylpurine;1-ethyl-3-[4-[6-[(3S)-3-ethylmorpholin-4-yl]-7-methylpurin-2-yl]phenyl]urea is CCNC(=O)Nc1ccc(-c2nc(N3CCOC[C@@H]3CC)c3c(ncn3C)n2)cc1.CC[C@H]1COCCN1c1nc(Cl)nc2ncn(C)c12.Cn1cnc2nc(Cl)nc(Cl)c21.
What is the InChIKey of (3S)-4-(2-chloro-7-methylpurin-6-yl)-3-ethylmorpholine;2,6-dichloro-7-methylpurine;1-ethyl-3-[4-[6-[(3S)-3-ethylmorpholin-4-yl]-7-methylpurin-2-yl]phenyl]urea?
The InChIKey is ISZADOJCJUUWKI-SZRRAYFDSA-N. The full InChI is InChI=1S/C21H27N7O2.C12H16ClN5O.C6H4Cl2N4/c1-4-16-12-30-11-10-28(16)20-17-19(23-13-27(17)3)25-18(26-20)14-6-8-15(9-7-14)24-21(29)22-5-2;1-3-8-6-19-5-4-18(8)11-9-10(14-7-17(9)2)15-12(13)16-11;1-12-2-9-5-3(12)4(7)10-6(8)11-5/h6-9,13,16H,4-5,10-12H2,1-3H3,(H2,22,24,29);7-8H,3-6H2,1-2H3;2H,1H3/t16-;8-;/m00./s1.
What are the key properties of (3S)-4-(2-chloro-7-methylpurin-6-yl)-3-ethylmorpholine;2,6-dichloro-7-methylpurine;1-ethyl-3-[4-[6-[(3S)-3-ethylmorpholin-4-yl]-7-methylpurin-2-yl]phenyl]urea?
(3S)-4-(2-chloro-7-methylpurin-6-yl)-3-ethylmorpholine;2,6-dichloro-7-methylpurine;1-ethyl-3-[4-[6-[(3S)-3-ethylmorpholin-4-yl]-7-methylpurin-2-yl]phenyl]urea has a molecular weight of 894.27 g/mol, XLogP of 6.09, 7 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(2-chloro-7-methylpurin-6-yl)-3-ethylmorpholine;2,6-dichloro-7-methylpurine;1-ethyl-3-[4-[6-[(3S)-3-ethylmorpholin-4-yl]-7-methylpurin-2-yl]phenyl]urea is sourced from PubChem (CID 158796945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).