(3S)-4-(8-butyl-2-chloro-7-methylpurin-6-yl)-3-methylmorpholine;1-[4-[8-butyl-7-methyl-6-[(3S)-3-methylmorpholin-4-yl]purin-2-yl]phenyl]-3-ethylurea;(3S)-4-(2-chloro-7-methylpurin-6-yl)-3-methylmorpholine

C50H69Cl2N17O4 — CID 159820551

IUPAC(3S)-4-(8-butyl-2-chloro-7-methylpurin-6-yl)-3-methylmorpholine;1-[4-[8-butyl-7-methyl-6-[(3S)-3-methylmorpholin-4-yl]purin-2-yl]phenyl]-3-ethylurea;(3S)-4-(2-chloro-7-methylpurin-6-yl)-3-methylmorpholine
SMILESCCCCc1nc2nc(-c3ccc(NC(=O)NCC)cc3)nc(N3CCOC[C@@H]3C)c2n1C.CCCCc1nc2nc(Cl)nc(N3CCOC[C@@H]3C)c2n1C.C[C@H]1COCCN1c1nc(Cl)nc2ncn(C)c12
InChIInChI=1S/C24H33N7O2.C15H22ClN5O.C11H14ClN5O/c1-5-7-8-19-27-22-20(30(19)4)23(31-13-14-33-15-16(31)3)29-21(28-22)17-9-11-18(12-10-17)26-24(32)25-6-2;1-4-5-6-11-17-13-12(20(11)3)14(19-15(16)18-13)21-7-8-22-9-10(21)2;1-7-5-18-4-3-17(7)10-8-9(13-6-16(8)2)14-11(12)15-10/h9-12,16H,5-8,13-15H2,1-4H3,(H2,25,26,32);10H,4-9H2,1-3H3;6-7H,3-5H2,1-2H3/t16-;10-;7-/m000/s1
InChIKeyNMEHOPROCWVBFB-WQUOOGFKSA-N
MW1043.12 g/mol
LogP7.57
Rot. Bonds12

About (3S)-4-(8-butyl-2-chloro-7-methylpurin-6-yl)-3-methylmorpholine;1-[4-[8-butyl-7-methyl-6-[(3S)-3-methylmorpholin-4-yl]purin-2-yl]phenyl]-3-ethylurea;(3S)-4-(2-chloro-7-methylpurin-6-yl)-3-methylmorpholine

(3S)-4-(8-butyl-2-chloro-7-methylpurin-6-yl)-3-methylmorpholine;1-[4-[8-butyl-7-methyl-6-[(3S)-3-methylmorpholin-4-yl]purin-2-yl]phenyl]-3-ethylurea;(3S)-4-(2-chloro-7-methylpurin-6-yl)-3-methylmorpholine (PubChem CID 159820551) has the molecular formula C50H69Cl2N17O4 and a molecular weight of 1043.12 g/mol. Its IUPAC name is (3S)-4-(8-butyl-2-chloro-7-methylpurin-6-yl)-3-methylmorpholine;1-[4-[8-butyl-7-methyl-6-[(3S)-3-methylmorpholin-4-yl]purin-2-yl]phenyl]-3-ethylurea;(3S)-4-(2-chloro-7-methylpurin-6-yl)-3-methylmorpholine.

Molecular Properties

Compound Name(3S)-4-(8-butyl-2-chloro-7-methylpurin-6-yl)-3-methylmorpholine;1-[4-[8-butyl-7-methyl-6-[(3S)-3-methylmorpholin-4-yl]purin-2-yl]phenyl]-3-ethylurea;(3S)-4-(2-chloro-7-methylpurin-6-yl)-3-methylmorpholine
PubChem CID159820551
Molecular FormulaC50H69Cl2N17O4
Molecular Weight1043.12 g/mol
Exact Mass1041.51
IUPAC Name(3S)-4-(8-butyl-2-chloro-7-methylpurin-6-yl)-3-methylmorpholine;1-[4-[8-butyl-7-methyl-6-[(3S)-3-methylmorpholin-4-yl]purin-2-yl]phenyl]-3-ethylurea;(3S)-4-(2-chloro-7-methylpurin-6-yl)-3-methylmorpholine
SMILESCCCCc1nc2nc(-c3ccc(NC(=O)NCC)cc3)nc(N3CCOC[C@@H]3C)c2n1C.CCCCc1nc2nc(Cl)nc(N3CCOC[C@@H]3C)c2n1C.C[C@H]1COCCN1c1nc(Cl)nc2ncn(C)c12
InChIInChI=1S/C24H33N7O2.C15H22ClN5O.C11H14ClN5O/c1-5-7-8-19-27-22-20(30(19)4)23(31-13-14-33-15-16(31)3)29-21(28-22)17-9-11-18(12-10-17)26-24(32)25-6-2;1-4-5-6-11-17-13-12(20(11)3)14(19-15(16)18-13)21-7-8-22-9-10(21)2;1-7-5-18-4-3-17(7)10-8-9(13-6-16(8)2)14-11(12)15-10/h9-12,16H,5-8,13-15H2,1-4H3,(H2,25,26,32);10H,4-9H2,1-3H3;6-7H,3-5H2,1-2H3/t16-;10-;7-/m000/s1
InChIKeyNMEHOPROCWVBFB-WQUOOGFKSA-N
XLogP7.57
TPSA209.34 Ų
H-Bond Donors2
H-Bond Acceptors19
Rotatable Bonds12
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001043.12
LogP ≤ 57.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1019

Analyze (3S)-4-(8-butyl-2-chloro-7-methylpurin-6-yl)-3-methylmorpholine;1-[4-[8-butyl-7-methyl-6-[(3S)-3-methylmorpholin-4-yl]purin-2-yl]phenyl]-3-ethylurea;(3S)-4-(2-chloro-7-methylpurin-6-yl)-3-methylmorpholine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Flt3-IN-3
CID 133081975
N2-trans-(4-Amino-cyclohexyl)-N6-(4-morpholin-4-ylmethyl-phenyl)-9-phenyl-9H-purine-2,6-diamine
CID 24762173
1-[4-(3-isopropyl-7-morpholin-4-yl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-5-yl)-phenyl]-3-pyridin-4-yl-urea
CID 44188842
1-[4-(3-isopropyl-7-morpholin-4-yl-3H-[1,2,3]triazolo[4,5-d]pyrimidin-5-yl)-phenyl]-3-pyridin-3-yl-urea
CID 44188843
2-N-(4-aminobutyl)-9-cyclopentyl-6-N-[4-(morpholin-4-ylmethyl)phenyl]purine-2,6-diamine
CID 145965543
1-(4-{7-[2-(Dimethylamino)ethyl]-4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl}phenyl)-3-pyridin-3-ylurea
CID 44600952
1-{4-[4-Morpholin-4-yl-7-(2-pyrrolidin-1-ylethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl}-3-pyridin-4-ylurea
CID 44601278
1-{4-[4-morpholin-4-yl-7-(2-piperidin-1-ylethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl}-3-pyridin-4-ylurea
CID 44601279
1-{4-[7-(2-{[2-(Dimethylamino)ethyl]amino}ethyl)-4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl}-3-pyridin-4-ylurea
CID 44601448
1-(4-{7-[2-(4-Methylpiperazin-1-yl)ethyl]-4-morpholin-4-yl-7H-pyrrolo[2,3-d]pyrimidin-2-yl}phenyl)-3-pyridin-4-ylurea
CID 44601449
1-{4-[4-morpholin-4-yl-7-(2-piperazin-1-ylethyl)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]phenyl}-3-pyridin-4-ylurea
CID 44601450
1-Ethyl-3-[4-(7-methyl-6-morpholin-4-ylpurin-2-yl)phenyl]urea
CID 51355056

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(8-butyl-2-chloro-7-methylpurin-6-yl)-3-methylmorpholine;1-[4-[8-butyl-7-methyl-6-[(3S)-3-methylmorpholin-4-yl]purin-2-yl]phenyl]-3-ethylurea;(3S)-4-(2-chloro-7-methylpurin-6-yl)-3-methylmorpholine?
The IUPAC name of (3S)-4-(8-butyl-2-chloro-7-methylpurin-6-yl)-3-methylmorpholine;1-[4-[8-butyl-7-methyl-6-[(3S)-3-methylmorpholin-4-yl]purin-2-yl]phenyl]-3-ethylurea;(3S)-4-(2-chloro-7-methylpurin-6-yl)-3-methylmorpholine (CID 159820551) is (3S)-4-(8-butyl-2-chloro-7-methylpurin-6-yl)-3-methylmorpholine;1-[4-[8-butyl-7-methyl-6-[(3S)-3-methylmorpholin-4-yl]purin-2-yl]phenyl]-3-ethylurea;(3S)-4-(2-chloro-7-methylpurin-6-yl)-3-methylmorpholine.
What is the SMILES notation for (3S)-4-(8-butyl-2-chloro-7-methylpurin-6-yl)-3-methylmorpholine;1-[4-[8-butyl-7-methyl-6-[(3S)-3-methylmorpholin-4-yl]purin-2-yl]phenyl]-3-ethylurea;(3S)-4-(2-chloro-7-methylpurin-6-yl)-3-methylmorpholine?
The canonical SMILES for (3S)-4-(8-butyl-2-chloro-7-methylpurin-6-yl)-3-methylmorpholine;1-[4-[8-butyl-7-methyl-6-[(3S)-3-methylmorpholin-4-yl]purin-2-yl]phenyl]-3-ethylurea;(3S)-4-(2-chloro-7-methylpurin-6-yl)-3-methylmorpholine is CCCCc1nc2nc(-c3ccc(NC(=O)NCC)cc3)nc(N3CCOC[C@@H]3C)c2n1C.CCCCc1nc2nc(Cl)nc(N3CCOC[C@@H]3C)c2n1C.C[C@H]1COCCN1c1nc(Cl)nc2ncn(C)c12.
What is the InChIKey of (3S)-4-(8-butyl-2-chloro-7-methylpurin-6-yl)-3-methylmorpholine;1-[4-[8-butyl-7-methyl-6-[(3S)-3-methylmorpholin-4-yl]purin-2-yl]phenyl]-3-ethylurea;(3S)-4-(2-chloro-7-methylpurin-6-yl)-3-methylmorpholine?
The InChIKey is NMEHOPROCWVBFB-WQUOOGFKSA-N. The full InChI is InChI=1S/C24H33N7O2.C15H22ClN5O.C11H14ClN5O/c1-5-7-8-19-27-22-20(30(19)4)23(31-13-14-33-15-16(31)3)29-21(28-22)17-9-11-18(12-10-17)26-24(32)25-6-2;1-4-5-6-11-17-13-12(20(11)3)14(19-15(16)18-13)21-7-8-22-9-10(21)2;1-7-5-18-4-3-17(7)10-8-9(13-6-16(8)2)14-11(12)15-10/h9-12,16H,5-8,13-15H2,1-4H3,(H2,25,26,32);10H,4-9H2,1-3H3;6-7H,3-5H2,1-2H3/t16-;10-;7-/m000/s1.
What are the key properties of (3S)-4-(8-butyl-2-chloro-7-methylpurin-6-yl)-3-methylmorpholine;1-[4-[8-butyl-7-methyl-6-[(3S)-3-methylmorpholin-4-yl]purin-2-yl]phenyl]-3-ethylurea;(3S)-4-(2-chloro-7-methylpurin-6-yl)-3-methylmorpholine?
(3S)-4-(8-butyl-2-chloro-7-methylpurin-6-yl)-3-methylmorpholine;1-[4-[8-butyl-7-methyl-6-[(3S)-3-methylmorpholin-4-yl]purin-2-yl]phenyl]-3-ethylurea;(3S)-4-(2-chloro-7-methylpurin-6-yl)-3-methylmorpholine has a molecular weight of 1043.12 g/mol, XLogP of 7.57, 12 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(8-butyl-2-chloro-7-methylpurin-6-yl)-3-methylmorpholine;1-[4-[8-butyl-7-methyl-6-[(3S)-3-methylmorpholin-4-yl]purin-2-yl]phenyl]-3-ethylurea;(3S)-4-(2-chloro-7-methylpurin-6-yl)-3-methylmorpholine is sourced from PubChem (CID 159820551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).