4-[[[2-(2-aminopyrimidin-5-yl)-9-ethyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]-N-methylbenzamide;N-[8-(2,6-dimorpholin-4-ylpurin-9-yl)oct-1-en-2-yl]hydroxylamine;7-(2,6-dipyrrolidin-1-ylpurin-9-yl)-N-hydroxyheptanamide;N-[4-[9-ethyl-8-[[[4-[(1E)-3-(hydroxyamino)buta-1,3-dienyl]phenyl]methyl-methylamino]methyl]-6-morpholin-4-ylpurin-2-yl]phenyl]methanesulfonamide;4-[[[9-ethyl-2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]-N-methylbenzamide

C126H168N40O14S — CID 159546960

IUPAC4-[[[2-(2-aminopyrimidin-5-yl)-9-ethyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]-N-methylbenzamide;N-[8-(2,6-dimorpholin-4-ylpurin-9-yl)oct-1-en-2-yl]hydroxylamine;7-(2,6-dipyrrolidin-1-ylpurin-9-yl)-N-hydroxyheptanamide;N-[4-[9-ethyl-8-[[[4-[(1E)-3-(hydroxyamino)buta-1,3-dienyl]phenyl]methyl-methylamino]methyl]-6-morpholin-4-ylpurin-2-yl]phenyl]methanesulfonamide;4-[[[9-ethyl-2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]-N-methylbenzamide
SMILESC=C(/C=C/c1ccc(CN(C)Cc2nc3c(N4CCOCC4)nc(-c4ccc(NS(C)(=O)=O)cc4)nc3n2CC)cc1)NO.C=C(CCCCCCn1cnc2c(N3CCOCC3)nc(N3CCOCC3)nc21)NO.CCn1c(CN(C)Cc2ccc(C(=O)NC)cc2)nc2c(N3CCOCC3)nc(-c3ccc(OC)nc3)nc21.CCn1c(CN(C)Cc2ccc(C(=O)NC)cc2)nc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc21.O=C(CCCCCCn1cnc2c(N3CCCC3)nc(N3CCCC3)nc21)NO
InChIInChI=1S/C31H38N8O4S.C28H34N8O3.C26H32N10O2.C21H33N7O3.C20H31N7O2/c1-5-39-27(21-37(3)20-24-10-8-23(9-11-24)7-6-22(2)35-40)32-28-30(38-16-18-43-19-17-38)33-29(34-31(28)39)25-12-14-26(15-13-25)36-44(4,41)42;1-5-36-22(18-34(3)17-19-6-8-20(9-7-19)28(37)29-2)31-24-26(35-12-14-39-15-13-35)32-25(33-27(24)36)21-10-11-23(38-4)30-16-21;1-4-36-20(16-34(3)15-17-5-7-18(8-6-17)25(37)28-2)31-21-23(35-9-11-38-12-10-35)32-22(33-24(21)36)19-13-29-26(27)30-14-19;1-17(25-29)6-4-2-3-5-7-28-16-22-18-19(26-8-12-30-13-9-26)23-21(24-20(18)28)27-10-14-31-15-11-27;28-16(24-29)9-3-1-2-4-14-27-15-21-17-18(25-10-5-6-11-25)22-20(23-19(17)27)26-12-7-8-13-26/h6-15,35-36,40H,2,5,16-21H2,1,3-4H3;6-11,16H,5,12-15,17-18H2,1-4H3,(H,29,37);5-8,13-14H,4,9-12,15-16H2,1-3H3,(H,28,37)(H2,27,29,30);16,25,29H,1-15H2;15,29H,1-14H2,(H,24,28)/b7-6+;;;;
InChIKeyMEXOKKCMDRRFPN-MNPOOLNOSA-N
MW2499.06 g/mol
LogP12.74
Rot. Bonds48

About 4-[[[2-(2-aminopyrimidin-5-yl)-9-ethyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]-N-methylbenzamide;N-[8-(2,6-dimorpholin-4-ylpurin-9-yl)oct-1-en-2-yl]hydroxylamine;7-(2,6-dipyrrolidin-1-ylpurin-9-yl)-N-hydroxyheptanamide;N-[4-[9-ethyl-8-[[[4-[(1E)-3-(hydroxyamino)buta-1,3-dienyl]phenyl]methyl-methylamino]methyl]-6-morpholin-4-ylpurin-2-yl]phenyl]methanesulfonamide;4-[[[9-ethyl-2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]-N-methylbenzamide

4-[[[2-(2-aminopyrimidin-5-yl)-9-ethyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]-N-methylbenzamide;N-[8-(2,6-dimorpholin-4-ylpurin-9-yl)oct-1-en-2-yl]hydroxylamine;7-(2,6-dipyrrolidin-1-ylpurin-9-yl)-N-hydroxyheptanamide;N-[4-[9-ethyl-8-[[[4-[(1E)-3-(hydroxyamino)buta-1,3-dienyl]phenyl]methyl-methylamino]methyl]-6-morpholin-4-ylpurin-2-yl]phenyl]methanesulfonamide;4-[[[9-ethyl-2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]-N-methylbenzamide (PubChem CID 159546960) has the molecular formula C126H168N40O14S and a molecular weight of 2499.06 g/mol. Its IUPAC name is 4-[[[2-(2-aminopyrimidin-5-yl)-9-ethyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]-N-methylbenzamide;N-[8-(2,6-dimorpholin-4-ylpurin-9-yl)oct-1-en-2-yl]hydroxylamine;7-(2,6-dipyrrolidin-1-ylpurin-9-yl)-N-hydroxyheptanamide;N-[4-[9-ethyl-8-[[[4-[(1E)-3-(hydroxyamino)buta-1,3-dienyl]phenyl]methyl-methylamino]methyl]-6-morpholin-4-ylpurin-2-yl]phenyl]methanesulfonamide;4-[[[9-ethyl-2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]-N-methylbenzamide.

Molecular Properties

Compound Name4-[[[2-(2-aminopyrimidin-5-yl)-9-ethyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]-N-methylbenzamide;N-[8-(2,6-dimorpholin-4-ylpurin-9-yl)oct-1-en-2-yl]hydroxylamine;7-(2,6-dipyrrolidin-1-ylpurin-9-yl)-N-hydroxyheptanamide;N-[4-[9-ethyl-8-[[[4-[(1E)-3-(hydroxyamino)buta-1,3-dienyl]phenyl]methyl-methylamino]methyl]-6-morpholin-4-ylpurin-2-yl]phenyl]methanesulfonamide;4-[[[9-ethyl-2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]-N-methylbenzamide
PubChem CID159546960
Molecular FormulaC126H168N40O14S
Molecular Weight2499.06 g/mol
Exact Mass2497.34
IUPAC Name4-[[[2-(2-aminopyrimidin-5-yl)-9-ethyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]-N-methylbenzamide;N-[8-(2,6-dimorpholin-4-ylpurin-9-yl)oct-1-en-2-yl]hydroxylamine;7-(2,6-dipyrrolidin-1-ylpurin-9-yl)-N-hydroxyheptanamide;N-[4-[9-ethyl-8-[[[4-[(1E)-3-(hydroxyamino)buta-1,3-dienyl]phenyl]methyl-methylamino]methyl]-6-morpholin-4-ylpurin-2-yl]phenyl]methanesulfonamide;4-[[[9-ethyl-2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]-N-methylbenzamide
SMILESC=C(/C=C/c1ccc(CN(C)Cc2nc3c(N4CCOCC4)nc(-c4ccc(NS(C)(=O)=O)cc4)nc3n2CC)cc1)NO.C=C(CCCCCCn1cnc2c(N3CCOCC3)nc(N3CCOCC3)nc21)NO.CCn1c(CN(C)Cc2ccc(C(=O)NC)cc2)nc2c(N3CCOCC3)nc(-c3ccc(OC)nc3)nc21.CCn1c(CN(C)Cc2ccc(C(=O)NC)cc2)nc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc21.O=C(CCCCCCn1cnc2c(N3CCCC3)nc(N3CCCC3)nc21)NO
InChIInChI=1S/C31H38N8O4S.C28H34N8O3.C26H32N10O2.C21H33N7O3.C20H31N7O2/c1-5-39-27(21-37(3)20-24-10-8-23(9-11-24)7-6-22(2)35-40)32-28-30(38-16-18-43-19-17-38)33-29(34-31(28)39)25-12-14-26(15-13-25)36-44(4,41)42;1-5-36-22(18-34(3)17-19-6-8-20(9-7-19)28(37)29-2)31-24-26(35-12-14-39-15-13-35)32-25(33-27(24)36)21-10-11-23(38-4)30-16-21;1-4-36-20(16-34(3)15-17-5-7-18(8-6-17)25(37)28-2)31-21-23(35-9-11-38-12-10-35)32-22(33-24(21)36)19-13-29-26(27)30-14-19;1-17(25-29)6-4-2-3-5-7-28-16-22-18-19(26-8-12-30-13-9-26)23-21(24-20(18)28)27-10-14-31-15-11-27;28-16(24-29)9-3-1-2-4-14-27-15-21-17-18(25-10-5-6-11-25)22-20(23-19(17)27)26-12-7-8-13-26/h6-15,35-36,40H,2,5,16-21H2,1,3-4H3;6-11,16H,5,12-15,17-18H2,1-4H3,(H,29,37);5-8,13-14H,4,9-12,15-16H2,1-3H3,(H,28,37)(H2,27,29,30);16,25,29H,1-15H2;15,29H,1-14H2,(H,24,28)/b7-6+;;;;
InChIKeyMEXOKKCMDRRFPN-MNPOOLNOSA-N
XLogP12.74
TPSA588.69 Ų
H-Bond Donors10
H-Bond Acceptors50
Rotatable Bonds48
Heavy Atoms181
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002499.06
LogP ≤ 512.74
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1050

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-[[[2-(2-aminopyrimidin-5-yl)-9-ethyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]-N-methylbenzamide;N-[8-(2,6-dimorpholin-4-ylpurin-9-yl)oct-1-en-2-yl]hydroxylamine;7-(2,6-dipyrrolidin-1-ylpurin-9-yl)-N-hydroxyheptanamide;N-[4-[9-ethyl-8-[[[4-[(1E)-3-(hydroxyamino)buta-1,3-dienyl]phenyl]methyl-methylamino]methyl]-6-morpholin-4-ylpurin-2-yl]phenyl]methanesulfonamide;4-[[[9-ethyl-2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]-N-methylbenzamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(2-aminopyrimidin-5-yl)-9-ethyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]-N-methylbenzamide;N-[8-(2,6-dimorpholin-4-ylpurin-9-yl)oct-1-en-2-yl]hydroxylamine;7-(2,6-dipyrrolidin-1-ylpurin-9-yl)-N-hydroxyheptanamide;N-[4-[9-ethyl-8-[[[4-[(1E)-3-(hydroxyamino)buta-1,3-dienyl]phenyl]methyl-methylamino]methyl]-6-morpholin-4-ylpurin-2-yl]phenyl]methanesulfonamide;4-[[[9-ethyl-2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]-N-methylbenzamide?
The IUPAC name of 4-[[[2-(2-aminopyrimidin-5-yl)-9-ethyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]-N-methylbenzamide;N-[8-(2,6-dimorpholin-4-ylpurin-9-yl)oct-1-en-2-yl]hydroxylamine;7-(2,6-dipyrrolidin-1-ylpurin-9-yl)-N-hydroxyheptanamide;N-[4-[9-ethyl-8-[[[4-[(1E)-3-(hydroxyamino)buta-1,3-dienyl]phenyl]methyl-methylamino]methyl]-6-morpholin-4-ylpurin-2-yl]phenyl]methanesulfonamide;4-[[[9-ethyl-2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]-N-methylbenzamide (CID 159546960) is 4-[[[2-(2-aminopyrimidin-5-yl)-9-ethyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]-N-methylbenzamide;N-[8-(2,6-dimorpholin-4-ylpurin-9-yl)oct-1-en-2-yl]hydroxylamine;7-(2,6-dipyrrolidin-1-ylpurin-9-yl)-N-hydroxyheptanamide;N-[4-[9-ethyl-8-[[[4-[(1E)-3-(hydroxyamino)buta-1,3-dienyl]phenyl]methyl-methylamino]methyl]-6-morpholin-4-ylpurin-2-yl]phenyl]methanesulfonamide;4-[[[9-ethyl-2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]-N-methylbenzamide.
What is the SMILES notation for 4-[[[2-(2-aminopyrimidin-5-yl)-9-ethyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]-N-methylbenzamide;N-[8-(2,6-dimorpholin-4-ylpurin-9-yl)oct-1-en-2-yl]hydroxylamine;7-(2,6-dipyrrolidin-1-ylpurin-9-yl)-N-hydroxyheptanamide;N-[4-[9-ethyl-8-[[[4-[(1E)-3-(hydroxyamino)buta-1,3-dienyl]phenyl]methyl-methylamino]methyl]-6-morpholin-4-ylpurin-2-yl]phenyl]methanesulfonamide;4-[[[9-ethyl-2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]-N-methylbenzamide?
The canonical SMILES for 4-[[[2-(2-aminopyrimidin-5-yl)-9-ethyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]-N-methylbenzamide;N-[8-(2,6-dimorpholin-4-ylpurin-9-yl)oct-1-en-2-yl]hydroxylamine;7-(2,6-dipyrrolidin-1-ylpurin-9-yl)-N-hydroxyheptanamide;N-[4-[9-ethyl-8-[[[4-[(1E)-3-(hydroxyamino)buta-1,3-dienyl]phenyl]methyl-methylamino]methyl]-6-morpholin-4-ylpurin-2-yl]phenyl]methanesulfonamide;4-[[[9-ethyl-2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]-N-methylbenzamide is C=C(/C=C/c1ccc(CN(C)Cc2nc3c(N4CCOCC4)nc(-c4ccc(NS(C)(=O)=O)cc4)nc3n2CC)cc1)NO.C=C(CCCCCCn1cnc2c(N3CCOCC3)nc(N3CCOCC3)nc21)NO.CCn1c(CN(C)Cc2ccc(C(=O)NC)cc2)nc2c(N3CCOCC3)nc(-c3ccc(OC)nc3)nc21.CCn1c(CN(C)Cc2ccc(C(=O)NC)cc2)nc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc21.O=C(CCCCCCn1cnc2c(N3CCCC3)nc(N3CCCC3)nc21)NO.
What is the InChIKey of 4-[[[2-(2-aminopyrimidin-5-yl)-9-ethyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]-N-methylbenzamide;N-[8-(2,6-dimorpholin-4-ylpurin-9-yl)oct-1-en-2-yl]hydroxylamine;7-(2,6-dipyrrolidin-1-ylpurin-9-yl)-N-hydroxyheptanamide;N-[4-[9-ethyl-8-[[[4-[(1E)-3-(hydroxyamino)buta-1,3-dienyl]phenyl]methyl-methylamino]methyl]-6-morpholin-4-ylpurin-2-yl]phenyl]methanesulfonamide;4-[[[9-ethyl-2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]-N-methylbenzamide?
The InChIKey is MEXOKKCMDRRFPN-MNPOOLNOSA-N. The full InChI is InChI=1S/C31H38N8O4S.C28H34N8O3.C26H32N10O2.C21H33N7O3.C20H31N7O2/c1-5-39-27(21-37(3)20-24-10-8-23(9-11-24)7-6-22(2)35-40)32-28-30(38-16-18-43-19-17-38)33-29(34-31(28)39)25-12-14-26(15-13-25)36-44(4,41)42;1-5-36-22(18-34(3)17-19-6-8-20(9-7-19)28(37)29-2)31-24-26(35-12-14-39-15-13-35)32-25(33-27(24)36)21-10-11-23(38-4)30-16-21;1-4-36-20(16-34(3)15-17-5-7-18(8-6-17)25(37)28-2)31-21-23(35-9-11-38-12-10-35)32-22(33-24(21)36)19-13-29-26(27)30-14-19;1-17(25-29)6-4-2-3-5-7-28-16-22-18-19(26-8-12-30-13-9-26)23-21(24-20(18)28)27-10-14-31-15-11-27;28-16(24-29)9-3-1-2-4-14-27-15-21-17-18(25-10-5-6-11-25)22-20(23-19(17)27)26-12-7-8-13-26/h6-15,35-36,40H,2,5,16-21H2,1,3-4H3;6-11,16H,5,12-15,17-18H2,1-4H3,(H,29,37);5-8,13-14H,4,9-12,15-16H2,1-3H3,(H,28,37)(H2,27,29,30);16,25,29H,1-15H2;15,29H,1-14H2,(H,24,28)/b7-6+;;;;.
What are the key properties of 4-[[[2-(2-aminopyrimidin-5-yl)-9-ethyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]-N-methylbenzamide;N-[8-(2,6-dimorpholin-4-ylpurin-9-yl)oct-1-en-2-yl]hydroxylamine;7-(2,6-dipyrrolidin-1-ylpurin-9-yl)-N-hydroxyheptanamide;N-[4-[9-ethyl-8-[[[4-[(1E)-3-(hydroxyamino)buta-1,3-dienyl]phenyl]methyl-methylamino]methyl]-6-morpholin-4-ylpurin-2-yl]phenyl]methanesulfonamide;4-[[[9-ethyl-2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]-N-methylbenzamide?
4-[[[2-(2-aminopyrimidin-5-yl)-9-ethyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]-N-methylbenzamide;N-[8-(2,6-dimorpholin-4-ylpurin-9-yl)oct-1-en-2-yl]hydroxylamine;7-(2,6-dipyrrolidin-1-ylpurin-9-yl)-N-hydroxyheptanamide;N-[4-[9-ethyl-8-[[[4-[(1E)-3-(hydroxyamino)buta-1,3-dienyl]phenyl]methyl-methylamino]methyl]-6-morpholin-4-ylpurin-2-yl]phenyl]methanesulfonamide;4-[[[9-ethyl-2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]-N-methylbenzamide has a molecular weight of 2499.06 g/mol, XLogP of 12.74, 48 rotatable bonds, 10 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(2-aminopyrimidin-5-yl)-9-ethyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]-N-methylbenzamide;N-[8-(2,6-dimorpholin-4-ylpurin-9-yl)oct-1-en-2-yl]hydroxylamine;7-(2,6-dipyrrolidin-1-ylpurin-9-yl)-N-hydroxyheptanamide;N-[4-[9-ethyl-8-[[[4-[(1E)-3-(hydroxyamino)buta-1,3-dienyl]phenyl]methyl-methylamino]methyl]-6-morpholin-4-ylpurin-2-yl]phenyl]methanesulfonamide;4-[[[9-ethyl-2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]-N-methylbenzamide is sourced from PubChem (CID 159546960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).