4-[6-(2-aminopyrimidin-5-yl)-8-(diethylamino)-2-morpholin-4-ylpurin-9-yl]-N-methylbutanamide;1-[4-[[[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-9-propan-2-ylpurin-8-yl]amino]methyl]phenyl]-2-hydroxyethanone;4-[9-ethyl-8-[[[4-[(1E)-3-(hydroxyamino)buta-1,3-dienyl]phenyl]methyl-methylamino]methyl]-6-morpholin-4-ylpurin-2-yl]benzamide;N-hydroxy-7-[4-(6-morpholin-4-yl-9-propan-2-ylpurin-2-yl)phenoxy]heptanamide

C103H131N33O12 — CID 157073860

IUPAC4-[6-(2-aminopyrimidin-5-yl)-8-(diethylamino)-2-morpholin-4-ylpurin-9-yl]-N-methylbutanamide;1-[4-[[[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-9-propan-2-ylpurin-8-yl]amino]methyl]phenyl]-2-hydroxyethanone;4-[9-ethyl-8-[[[4-[(1E)-3-(hydroxyamino)buta-1,3-dienyl]phenyl]methyl-methylamino]methyl]-6-morpholin-4-ylpurin-2-yl]benzamide;N-hydroxy-7-[4-(6-morpholin-4-yl-9-propan-2-ylpurin-2-yl)phenoxy]heptanamide
SMILESC=C(/C=C/c1ccc(CN(C)Cc2nc3c(N4CCOCC4)nc(-c4ccc(C(N)=O)cc4)nc3n2CC)cc1)NO.CC(C)n1c(NCc2ccc(C(=O)CO)cc2)nc2c(-c3cnc(N)nc3)nc(N3CCOCC3)nc21.CC(C)n1cnc2c(N3CCOCC3)nc(-c3ccc(OCCCCCCC(=O)NO)cc3)nc21.CCN(CC)c1nc2c(-c3cnc(N)nc3)nc(N3CCOCC3)nc2n1CCCC(=O)NC
InChIInChI=1S/C31H36N8O3.C25H29N9O3.C25H34N6O4.C22H32N10O2/c1-4-39-26(20-37(3)19-23-9-7-22(8-10-23)6-5-21(2)36-41)33-27-30(38-15-17-42-18-16-38)34-29(35-31(27)39)25-13-11-24(12-14-25)28(32)40;1-15(2)34-22-21(31-24(34)29-11-16-3-5-17(6-4-16)19(36)14-35)20(18-12-27-23(26)28-13-18)30-25(32-22)33-7-9-37-10-8-33;1-18(2)31-17-26-22-24(30-12-15-34-16-13-30)27-23(28-25(22)31)19-8-10-20(11-9-19)35-14-6-4-3-5-7-21(32)29-33;1-4-30(5-2)22-28-18-17(15-13-25-20(23)26-14-15)27-21(31-9-11-34-12-10-31)29-19(18)32(22)8-6-7-16(33)24-3/h5-14,36,41H,2,4,15-20H2,1,3H3,(H2,32,40);3-6,12-13,15,35H,7-11,14H2,1-2H3,(H,29,31)(H2,26,27,28);8-11,17-18,33H,3-7,12-16H2,1-2H3,(H,29,32);13-14H,4-12H2,1-3H3,(H,24,33)(H2,23,25,26)/b6-5+;;;
InChIKeyACSXFBYTPXETPL-FWMLTEASSA-N
MW2023.40 g/mol
LogP10.48
Rot. Bonds39

About 4-[6-(2-aminopyrimidin-5-yl)-8-(diethylamino)-2-morpholin-4-ylpurin-9-yl]-N-methylbutanamide;1-[4-[[[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-9-propan-2-ylpurin-8-yl]amino]methyl]phenyl]-2-hydroxyethanone;4-[9-ethyl-8-[[[4-[(1E)-3-(hydroxyamino)buta-1,3-dienyl]phenyl]methyl-methylamino]methyl]-6-morpholin-4-ylpurin-2-yl]benzamide;N-hydroxy-7-[4-(6-morpholin-4-yl-9-propan-2-ylpurin-2-yl)phenoxy]heptanamide

4-[6-(2-aminopyrimidin-5-yl)-8-(diethylamino)-2-morpholin-4-ylpurin-9-yl]-N-methylbutanamide;1-[4-[[[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-9-propan-2-ylpurin-8-yl]amino]methyl]phenyl]-2-hydroxyethanone;4-[9-ethyl-8-[[[4-[(1E)-3-(hydroxyamino)buta-1,3-dienyl]phenyl]methyl-methylamino]methyl]-6-morpholin-4-ylpurin-2-yl]benzamide;N-hydroxy-7-[4-(6-morpholin-4-yl-9-propan-2-ylpurin-2-yl)phenoxy]heptanamide (PubChem CID 157073860) has the molecular formula C103H131N33O12 and a molecular weight of 2023.40 g/mol. Its IUPAC name is 4-[6-(2-aminopyrimidin-5-yl)-8-(diethylamino)-2-morpholin-4-ylpurin-9-yl]-N-methylbutanamide;1-[4-[[[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-9-propan-2-ylpurin-8-yl]amino]methyl]phenyl]-2-hydroxyethanone;4-[9-ethyl-8-[[[4-[(1E)-3-(hydroxyamino)buta-1,3-dienyl]phenyl]methyl-methylamino]methyl]-6-morpholin-4-ylpurin-2-yl]benzamide;N-hydroxy-7-[4-(6-morpholin-4-yl-9-propan-2-ylpurin-2-yl)phenoxy]heptanamide.

Molecular Properties

Compound Name4-[6-(2-aminopyrimidin-5-yl)-8-(diethylamino)-2-morpholin-4-ylpurin-9-yl]-N-methylbutanamide;1-[4-[[[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-9-propan-2-ylpurin-8-yl]amino]methyl]phenyl]-2-hydroxyethanone;4-[9-ethyl-8-[[[4-[(1E)-3-(hydroxyamino)buta-1,3-dienyl]phenyl]methyl-methylamino]methyl]-6-morpholin-4-ylpurin-2-yl]benzamide;N-hydroxy-7-[4-(6-morpholin-4-yl-9-propan-2-ylpurin-2-yl)phenoxy]heptanamide
PubChem CID157073860
Molecular FormulaC103H131N33O12
Molecular Weight2023.40 g/mol
Exact Mass2022.07
IUPAC Name4-[6-(2-aminopyrimidin-5-yl)-8-(diethylamino)-2-morpholin-4-ylpurin-9-yl]-N-methylbutanamide;1-[4-[[[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-9-propan-2-ylpurin-8-yl]amino]methyl]phenyl]-2-hydroxyethanone;4-[9-ethyl-8-[[[4-[(1E)-3-(hydroxyamino)buta-1,3-dienyl]phenyl]methyl-methylamino]methyl]-6-morpholin-4-ylpurin-2-yl]benzamide;N-hydroxy-7-[4-(6-morpholin-4-yl-9-propan-2-ylpurin-2-yl)phenoxy]heptanamide
SMILESC=C(/C=C/c1ccc(CN(C)Cc2nc3c(N4CCOCC4)nc(-c4ccc(C(N)=O)cc4)nc3n2CC)cc1)NO.CC(C)n1c(NCc2ccc(C(=O)CO)cc2)nc2c(-c3cnc(N)nc3)nc(N3CCOCC3)nc21.CC(C)n1cnc2c(N3CCOCC3)nc(-c3ccc(OCCCCCCC(=O)NO)cc3)nc21.CCN(CC)c1nc2c(-c3cnc(N)nc3)nc(N3CCOCC3)nc2n1CCCC(=O)NC
InChIInChI=1S/C31H36N8O3.C25H29N9O3.C25H34N6O4.C22H32N10O2/c1-4-39-26(20-37(3)19-23-9-7-22(8-10-23)6-5-21(2)36-41)33-27-30(38-15-17-42-18-16-38)34-29(35-31(27)39)25-13-11-24(12-14-25)28(32)40;1-15(2)34-22-21(31-24(34)29-11-16-3-5-17(6-4-16)19(36)14-35)20(18-12-27-23(26)28-13-18)30-25(32-22)33-7-9-37-10-8-33;1-18(2)31-17-26-22-24(30-12-15-34-16-13-30)27-23(28-25(22)31)19-8-10-20(11-9-19)35-14-6-4-3-5-7-21(32)29-33;1-4-30(5-2)22-28-18-17(15-13-25-20(23)26-14-15)27-21(31-9-11-34-12-10-31)29-19(18)32(22)8-6-7-16(33)24-3/h5-14,36,41H,2,4,15-20H2,1,3H3,(H2,32,40);3-6,12-13,15,35H,7-11,14H2,1-2H3,(H,29,31)(H2,26,27,28);8-11,17-18,33H,3-7,12-16H2,1-2H3,(H,29,32);13-14H,4-12H2,1-3H3,(H,24,33)(H2,23,25,26)/b6-5+;;;
InChIKeyACSXFBYTPXETPL-FWMLTEASSA-N
XLogP10.48
TPSA546.70 Ų
H-Bond Donors10
H-Bond Acceptors42
Rotatable Bonds39
Heavy Atoms148
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002023.40
LogP ≤ 510.48
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1042

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 4-[6-(2-aminopyrimidin-5-yl)-8-(diethylamino)-2-morpholin-4-ylpurin-9-yl]-N-methylbutanamide;1-[4-[[[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-9-propan-2-ylpurin-8-yl]amino]methyl]phenyl]-2-hydroxyethanone;4-[9-ethyl-8-[[[4-[(1E)-3-(hydroxyamino)buta-1,3-dienyl]phenyl]methyl-methylamino]methyl]-6-morpholin-4-ylpurin-2-yl]benzamide;N-hydroxy-7-[4-(6-morpholin-4-yl-9-propan-2-ylpurin-2-yl)phenoxy]heptanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(2-aminopyrimidin-5-yl)-8-(diethylamino)-2-morpholin-4-ylpurin-9-yl]-N-methylbutanamide;1-[4-[[[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-9-propan-2-ylpurin-8-yl]amino]methyl]phenyl]-2-hydroxyethanone;4-[9-ethyl-8-[[[4-[(1E)-3-(hydroxyamino)buta-1,3-dienyl]phenyl]methyl-methylamino]methyl]-6-morpholin-4-ylpurin-2-yl]benzamide;N-hydroxy-7-[4-(6-morpholin-4-yl-9-propan-2-ylpurin-2-yl)phenoxy]heptanamide?
The IUPAC name of 4-[6-(2-aminopyrimidin-5-yl)-8-(diethylamino)-2-morpholin-4-ylpurin-9-yl]-N-methylbutanamide;1-[4-[[[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-9-propan-2-ylpurin-8-yl]amino]methyl]phenyl]-2-hydroxyethanone;4-[9-ethyl-8-[[[4-[(1E)-3-(hydroxyamino)buta-1,3-dienyl]phenyl]methyl-methylamino]methyl]-6-morpholin-4-ylpurin-2-yl]benzamide;N-hydroxy-7-[4-(6-morpholin-4-yl-9-propan-2-ylpurin-2-yl)phenoxy]heptanamide (CID 157073860) is 4-[6-(2-aminopyrimidin-5-yl)-8-(diethylamino)-2-morpholin-4-ylpurin-9-yl]-N-methylbutanamide;1-[4-[[[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-9-propan-2-ylpurin-8-yl]amino]methyl]phenyl]-2-hydroxyethanone;4-[9-ethyl-8-[[[4-[(1E)-3-(hydroxyamino)buta-1,3-dienyl]phenyl]methyl-methylamino]methyl]-6-morpholin-4-ylpurin-2-yl]benzamide;N-hydroxy-7-[4-(6-morpholin-4-yl-9-propan-2-ylpurin-2-yl)phenoxy]heptanamide.
What is the SMILES notation for 4-[6-(2-aminopyrimidin-5-yl)-8-(diethylamino)-2-morpholin-4-ylpurin-9-yl]-N-methylbutanamide;1-[4-[[[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-9-propan-2-ylpurin-8-yl]amino]methyl]phenyl]-2-hydroxyethanone;4-[9-ethyl-8-[[[4-[(1E)-3-(hydroxyamino)buta-1,3-dienyl]phenyl]methyl-methylamino]methyl]-6-morpholin-4-ylpurin-2-yl]benzamide;N-hydroxy-7-[4-(6-morpholin-4-yl-9-propan-2-ylpurin-2-yl)phenoxy]heptanamide?
The canonical SMILES for 4-[6-(2-aminopyrimidin-5-yl)-8-(diethylamino)-2-morpholin-4-ylpurin-9-yl]-N-methylbutanamide;1-[4-[[[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-9-propan-2-ylpurin-8-yl]amino]methyl]phenyl]-2-hydroxyethanone;4-[9-ethyl-8-[[[4-[(1E)-3-(hydroxyamino)buta-1,3-dienyl]phenyl]methyl-methylamino]methyl]-6-morpholin-4-ylpurin-2-yl]benzamide;N-hydroxy-7-[4-(6-morpholin-4-yl-9-propan-2-ylpurin-2-yl)phenoxy]heptanamide is C=C(/C=C/c1ccc(CN(C)Cc2nc3c(N4CCOCC4)nc(-c4ccc(C(N)=O)cc4)nc3n2CC)cc1)NO.CC(C)n1c(NCc2ccc(C(=O)CO)cc2)nc2c(-c3cnc(N)nc3)nc(N3CCOCC3)nc21.CC(C)n1cnc2c(N3CCOCC3)nc(-c3ccc(OCCCCCCC(=O)NO)cc3)nc21.CCN(CC)c1nc2c(-c3cnc(N)nc3)nc(N3CCOCC3)nc2n1CCCC(=O)NC.
What is the InChIKey of 4-[6-(2-aminopyrimidin-5-yl)-8-(diethylamino)-2-morpholin-4-ylpurin-9-yl]-N-methylbutanamide;1-[4-[[[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-9-propan-2-ylpurin-8-yl]amino]methyl]phenyl]-2-hydroxyethanone;4-[9-ethyl-8-[[[4-[(1E)-3-(hydroxyamino)buta-1,3-dienyl]phenyl]methyl-methylamino]methyl]-6-morpholin-4-ylpurin-2-yl]benzamide;N-hydroxy-7-[4-(6-morpholin-4-yl-9-propan-2-ylpurin-2-yl)phenoxy]heptanamide?
The InChIKey is ACSXFBYTPXETPL-FWMLTEASSA-N. The full InChI is InChI=1S/C31H36N8O3.C25H29N9O3.C25H34N6O4.C22H32N10O2/c1-4-39-26(20-37(3)19-23-9-7-22(8-10-23)6-5-21(2)36-41)33-27-30(38-15-17-42-18-16-38)34-29(35-31(27)39)25-13-11-24(12-14-25)28(32)40;1-15(2)34-22-21(31-24(34)29-11-16-3-5-17(6-4-16)19(36)14-35)20(18-12-27-23(26)28-13-18)30-25(32-22)33-7-9-37-10-8-33;1-18(2)31-17-26-22-24(30-12-15-34-16-13-30)27-23(28-25(22)31)19-8-10-20(11-9-19)35-14-6-4-3-5-7-21(32)29-33;1-4-30(5-2)22-28-18-17(15-13-25-20(23)26-14-15)27-21(31-9-11-34-12-10-31)29-19(18)32(22)8-6-7-16(33)24-3/h5-14,36,41H,2,4,15-20H2,1,3H3,(H2,32,40);3-6,12-13,15,35H,7-11,14H2,1-2H3,(H,29,31)(H2,26,27,28);8-11,17-18,33H,3-7,12-16H2,1-2H3,(H,29,32);13-14H,4-12H2,1-3H3,(H,24,33)(H2,23,25,26)/b6-5+;;;.
What are the key properties of 4-[6-(2-aminopyrimidin-5-yl)-8-(diethylamino)-2-morpholin-4-ylpurin-9-yl]-N-methylbutanamide;1-[4-[[[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-9-propan-2-ylpurin-8-yl]amino]methyl]phenyl]-2-hydroxyethanone;4-[9-ethyl-8-[[[4-[(1E)-3-(hydroxyamino)buta-1,3-dienyl]phenyl]methyl-methylamino]methyl]-6-morpholin-4-ylpurin-2-yl]benzamide;N-hydroxy-7-[4-(6-morpholin-4-yl-9-propan-2-ylpurin-2-yl)phenoxy]heptanamide?
4-[6-(2-aminopyrimidin-5-yl)-8-(diethylamino)-2-morpholin-4-ylpurin-9-yl]-N-methylbutanamide;1-[4-[[[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-9-propan-2-ylpurin-8-yl]amino]methyl]phenyl]-2-hydroxyethanone;4-[9-ethyl-8-[[[4-[(1E)-3-(hydroxyamino)buta-1,3-dienyl]phenyl]methyl-methylamino]methyl]-6-morpholin-4-ylpurin-2-yl]benzamide;N-hydroxy-7-[4-(6-morpholin-4-yl-9-propan-2-ylpurin-2-yl)phenoxy]heptanamide has a molecular weight of 2023.40 g/mol, XLogP of 10.48, 39 rotatable bonds, 10 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(2-aminopyrimidin-5-yl)-8-(diethylamino)-2-morpholin-4-ylpurin-9-yl]-N-methylbutanamide;1-[4-[[[6-(2-aminopyrimidin-5-yl)-2-morpholin-4-yl-9-propan-2-ylpurin-8-yl]amino]methyl]phenyl]-2-hydroxyethanone;4-[9-ethyl-8-[[[4-[(1E)-3-(hydroxyamino)buta-1,3-dienyl]phenyl]methyl-methylamino]methyl]-6-morpholin-4-ylpurin-2-yl]benzamide;N-hydroxy-7-[4-(6-morpholin-4-yl-9-propan-2-ylpurin-2-yl)phenoxy]heptanamide is sourced from PubChem (CID 157073860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).