tert-butyl 4-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]piperidine-1-carboxylate;4-[9-(cyclohexylmethyl)-6-(1H-inden-4-yl)purin-2-yl]morpholine;3-[9-(cyclohexylmethyl)-2-morpholin-4-ylpurin-6-yl]phenol;ethyl 2-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]acetate;2-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]-1-pyrrolidin-1-ylethanone

C112H133N27O14 — CID 157437642

IUPACtert-butyl 4-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]piperidine-1-carboxylate;4-[9-(cyclohexylmethyl)-6-(1H-inden-4-yl)purin-2-yl]morpholine;3-[9-(cyclohexylmethyl)-2-morpholin-4-ylpurin-6-yl]phenol;ethyl 2-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]acetate;2-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]-1-pyrrolidin-1-ylethanone
SMILESC1=Cc2c(cccc2-c2nc(N3CCOCC3)nc3c2ncn3CC2CCCCC2)C1.CC(C)(C)OC(=O)N1CCC(n2cnc3c(-c4cccc(O)c4)nc(N4CCOCC4)nc32)CC1.CCOC(=O)Cn1cnc2c(-c3cccc(O)c3)nc(N3CCOCC3)nc21.O=C(Cn1cnc2c(-c3cccc(O)c3)nc(N3CCOCC3)nc21)N1CCCC1.Oc1cccc(-c2nc(N3CCOCC3)nc3c2ncn3CC2CCCCC2)c1
InChIInChI=1S/C25H32N6O4.C25H29N5O.C22H27N5O2.C21H24N6O3.C19H21N5O4/c1-25(2,3)35-24(33)30-9-7-18(8-10-30)31-16-26-21-20(17-5-4-6-19(32)15-17)27-23(28-22(21)31)29-11-13-34-14-12-29;1-2-6-18(7-3-1)16-30-17-26-23-22(21-11-5-9-19-8-4-10-20(19)21)27-25(28-24(23)30)29-12-14-31-15-13-29;28-18-8-4-7-17(13-18)19-20-21(25-22(24-19)26-9-11-29-12-10-26)27(15-23-20)14-16-5-2-1-3-6-16;28-16-5-3-4-15(12-16)18-19-20(24-21(23-18)26-8-10-30-11-9-26)27(14-22-19)13-17(29)25-6-1-2-7-25;1-2-28-15(26)11-24-12-20-17-16(13-4-3-5-14(25)10-13)21-19(22-18(17)24)23-6-8-27-9-7-23/h4-6,15-16,18,32H,7-14H2,1-3H3;4-5,9-11,17-18H,1-3,6-8,12-16H2;4,7-8,13,15-16,28H,1-3,5-6,9-12,14H2;3-5,12,14,28H,1-2,6-11,13H2;3-5,10,12,25H,2,6-9,11H2,1H3
InChIKeyBRHHVRATYRTWSB-UHFFFAOYSA-N
MW2081.47 g/mol
LogP14.96
Rot. Bonds20

About tert-butyl 4-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]piperidine-1-carboxylate;4-[9-(cyclohexylmethyl)-6-(1H-inden-4-yl)purin-2-yl]morpholine;3-[9-(cyclohexylmethyl)-2-morpholin-4-ylpurin-6-yl]phenol;ethyl 2-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]acetate;2-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]-1-pyrrolidin-1-ylethanone

tert-butyl 4-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]piperidine-1-carboxylate;4-[9-(cyclohexylmethyl)-6-(1H-inden-4-yl)purin-2-yl]morpholine;3-[9-(cyclohexylmethyl)-2-morpholin-4-ylpurin-6-yl]phenol;ethyl 2-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]acetate;2-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]-1-pyrrolidin-1-ylethanone (PubChem CID 157437642) has the molecular formula C112H133N27O14 and a molecular weight of 2081.47 g/mol. Its IUPAC name is tert-butyl 4-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]piperidine-1-carboxylate;4-[9-(cyclohexylmethyl)-6-(1H-inden-4-yl)purin-2-yl]morpholine;3-[9-(cyclohexylmethyl)-2-morpholin-4-ylpurin-6-yl]phenol;ethyl 2-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]acetate;2-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Nametert-butyl 4-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]piperidine-1-carboxylate;4-[9-(cyclohexylmethyl)-6-(1H-inden-4-yl)purin-2-yl]morpholine;3-[9-(cyclohexylmethyl)-2-morpholin-4-ylpurin-6-yl]phenol;ethyl 2-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]acetate;2-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]-1-pyrrolidin-1-ylethanone
PubChem CID157437642
Molecular FormulaC112H133N27O14
Molecular Weight2081.47 g/mol
Exact Mass2080.05
IUPAC Nametert-butyl 4-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]piperidine-1-carboxylate;4-[9-(cyclohexylmethyl)-6-(1H-inden-4-yl)purin-2-yl]morpholine;3-[9-(cyclohexylmethyl)-2-morpholin-4-ylpurin-6-yl]phenol;ethyl 2-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]acetate;2-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]-1-pyrrolidin-1-ylethanone
SMILESC1=Cc2c(cccc2-c2nc(N3CCOCC3)nc3c2ncn3CC2CCCCC2)C1.CC(C)(C)OC(=O)N1CCC(n2cnc3c(-c4cccc(O)c4)nc(N4CCOCC4)nc32)CC1.CCOC(=O)Cn1cnc2c(-c3cccc(O)c3)nc(N3CCOCC3)nc21.O=C(Cn1cnc2c(-c3cccc(O)c3)nc(N3CCOCC3)nc21)N1CCCC1.Oc1cccc(-c2nc(N3CCOCC3)nc3c2ncn3CC2CCCCC2)c1
InChIInChI=1S/C25H32N6O4.C25H29N5O.C22H27N5O2.C21H24N6O3.C19H21N5O4/c1-25(2,3)35-24(33)30-9-7-18(8-10-30)31-16-26-21-20(17-5-4-6-19(32)15-17)27-23(28-22(21)31)29-11-13-34-14-12-29;1-2-6-18(7-3-1)16-30-17-26-23-22(21-11-5-9-19-8-4-10-20(19)21)27-25(28-24(23)30)29-12-14-31-15-13-29;28-18-8-4-7-17(13-18)19-20-21(25-22(24-19)26-9-11-29-12-10-26)27(15-23-20)14-16-5-2-1-3-6-16;28-16-5-3-4-15(12-16)18-19-20(24-21(23-18)26-8-10-30-11-9-26)27(14-22-19)13-17(29)25-6-1-2-7-25;1-2-28-15(26)11-24-12-20-17-16(13-4-3-5-14(25)10-13)21-19(22-18(17)24)23-6-8-27-9-7-23/h4-6,15-16,18,32H,7-14H2,1-3H3;4-5,9-11,17-18H,1-3,6-8,12-16H2;4,7-8,13,15-16,28H,1-3,5-6,9-12,14H2;3-5,12,14,28H,1-2,6-11,13H2;3-5,10,12,25H,2,6-9,11H2,1H3
InChIKeyBRHHVRATYRTWSB-UHFFFAOYSA-N
XLogP14.96
TPSA437.42 Ų
H-Bond Donors4
H-Bond Acceptors39
Rotatable Bonds20
Heavy Atoms153
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002081.47
LogP ≤ 514.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1039

Analyze tert-butyl 4-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]piperidine-1-carboxylate;4-[9-(cyclohexylmethyl)-6-(1H-inden-4-yl)purin-2-yl]morpholine;3-[9-(cyclohexylmethyl)-2-morpholin-4-ylpurin-6-yl]phenol;ethyl 2-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]acetate;2-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]-1-pyrrolidin-1-ylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]piperidine-1-carboxylate;4-[9-(cyclohexylmethyl)-6-(1H-inden-4-yl)purin-2-yl]morpholine;3-[9-(cyclohexylmethyl)-2-morpholin-4-ylpurin-6-yl]phenol;ethyl 2-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]acetate;2-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of tert-butyl 4-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]piperidine-1-carboxylate;4-[9-(cyclohexylmethyl)-6-(1H-inden-4-yl)purin-2-yl]morpholine;3-[9-(cyclohexylmethyl)-2-morpholin-4-ylpurin-6-yl]phenol;ethyl 2-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]acetate;2-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]-1-pyrrolidin-1-ylethanone (CID 157437642) is tert-butyl 4-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]piperidine-1-carboxylate;4-[9-(cyclohexylmethyl)-6-(1H-inden-4-yl)purin-2-yl]morpholine;3-[9-(cyclohexylmethyl)-2-morpholin-4-ylpurin-6-yl]phenol;ethyl 2-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]acetate;2-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for tert-butyl 4-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]piperidine-1-carboxylate;4-[9-(cyclohexylmethyl)-6-(1H-inden-4-yl)purin-2-yl]morpholine;3-[9-(cyclohexylmethyl)-2-morpholin-4-ylpurin-6-yl]phenol;ethyl 2-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]acetate;2-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for tert-butyl 4-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]piperidine-1-carboxylate;4-[9-(cyclohexylmethyl)-6-(1H-inden-4-yl)purin-2-yl]morpholine;3-[9-(cyclohexylmethyl)-2-morpholin-4-ylpurin-6-yl]phenol;ethyl 2-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]acetate;2-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]-1-pyrrolidin-1-ylethanone is C1=Cc2c(cccc2-c2nc(N3CCOCC3)nc3c2ncn3CC2CCCCC2)C1.CC(C)(C)OC(=O)N1CCC(n2cnc3c(-c4cccc(O)c4)nc(N4CCOCC4)nc32)CC1.CCOC(=O)Cn1cnc2c(-c3cccc(O)c3)nc(N3CCOCC3)nc21.O=C(Cn1cnc2c(-c3cccc(O)c3)nc(N3CCOCC3)nc21)N1CCCC1.Oc1cccc(-c2nc(N3CCOCC3)nc3c2ncn3CC2CCCCC2)c1.
What is the InChIKey of tert-butyl 4-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]piperidine-1-carboxylate;4-[9-(cyclohexylmethyl)-6-(1H-inden-4-yl)purin-2-yl]morpholine;3-[9-(cyclohexylmethyl)-2-morpholin-4-ylpurin-6-yl]phenol;ethyl 2-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]acetate;2-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]-1-pyrrolidin-1-ylethanone?
The InChIKey is BRHHVRATYRTWSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O4.C25H29N5O.C22H27N5O2.C21H24N6O3.C19H21N5O4/c1-25(2,3)35-24(33)30-9-7-18(8-10-30)31-16-26-21-20(17-5-4-6-19(32)15-17)27-23(28-22(21)31)29-11-13-34-14-12-29;1-2-6-18(7-3-1)16-30-17-26-23-22(21-11-5-9-19-8-4-10-20(19)21)27-25(28-24(23)30)29-12-14-31-15-13-29;28-18-8-4-7-17(13-18)19-20-21(25-22(24-19)26-9-11-29-12-10-26)27(15-23-20)14-16-5-2-1-3-6-16;28-16-5-3-4-15(12-16)18-19-20(24-21(23-18)26-8-10-30-11-9-26)27(14-22-19)13-17(29)25-6-1-2-7-25;1-2-28-15(26)11-24-12-20-17-16(13-4-3-5-14(25)10-13)21-19(22-18(17)24)23-6-8-27-9-7-23/h4-6,15-16,18,32H,7-14H2,1-3H3;4-5,9-11,17-18H,1-3,6-8,12-16H2;4,7-8,13,15-16,28H,1-3,5-6,9-12,14H2;3-5,12,14,28H,1-2,6-11,13H2;3-5,10,12,25H,2,6-9,11H2,1H3.
What are the key properties of tert-butyl 4-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]piperidine-1-carboxylate;4-[9-(cyclohexylmethyl)-6-(1H-inden-4-yl)purin-2-yl]morpholine;3-[9-(cyclohexylmethyl)-2-morpholin-4-ylpurin-6-yl]phenol;ethyl 2-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]acetate;2-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]-1-pyrrolidin-1-ylethanone?
tert-butyl 4-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]piperidine-1-carboxylate;4-[9-(cyclohexylmethyl)-6-(1H-inden-4-yl)purin-2-yl]morpholine;3-[9-(cyclohexylmethyl)-2-morpholin-4-ylpurin-6-yl]phenol;ethyl 2-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]acetate;2-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]-1-pyrrolidin-1-ylethanone has a molecular weight of 2081.47 g/mol, XLogP of 14.96, 20 rotatable bonds, 4 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]piperidine-1-carboxylate;4-[9-(cyclohexylmethyl)-6-(1H-inden-4-yl)purin-2-yl]morpholine;3-[9-(cyclohexylmethyl)-2-morpholin-4-ylpurin-6-yl]phenol;ethyl 2-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]acetate;2-[6-(3-hydroxyphenyl)-2-morpholin-4-ylpurin-9-yl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 157437642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).