4-[5-(9-ethyl-2-morpholin-4-ylpurin-6-yl)-2-fluorophenoxy]-N-methylbutanamide;2-[2-fluoro-5-[9-[7-(hydroxyamino)oct-7-enyl]-6-morpholin-4-ylpurin-2-yl]phenoxy]ethanol;(NZ)-N-[1-[5-[9-[7-(hydroxyamino)oct-7-enyl]-6-morpholin-4-ylpurin-2-yl]-2-methoxyphenyl]ethylidene]hydroxylamine;[5-[9-[7-(hydroxyamino)oct-7-enyl]-6-morpholin-4-ylpurin-2-yl]-2-methoxyphenyl]methanol;N-[1-[4-[4-[2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]butyl]phenyl]ethenyl]hydroxylamine

C125H160F2N32O18 — CID 172950666

IUPAC4-[5-(9-ethyl-2-morpholin-4-ylpurin-6-yl)-2-fluorophenoxy]-N-methylbutanamide;2-[2-fluoro-5-[9-[7-(hydroxyamino)oct-7-enyl]-6-morpholin-4-ylpurin-2-yl]phenoxy]ethanol;(NZ)-N-[1-[5-[9-[7-(hydroxyamino)oct-7-enyl]-6-morpholin-4-ylpurin-2-yl]-2-methoxyphenyl]ethylidene]hydroxylamine;[5-[9-[7-(hydroxyamino)oct-7-enyl]-6-morpholin-4-ylpurin-2-yl]-2-methoxyphenyl]methanol;N-[1-[4-[4-[2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]butyl]phenyl]ethenyl]hydroxylamine
SMILESC=C(CCCCCCn1cnc2c(N3CCOCC3)nc(-c3ccc(F)c(OCCO)c3)nc21)NO.C=C(CCCCCCn1cnc2c(N3CCOCC3)nc(-c3ccc(OC)c(/C(C)=N\O)c3)nc21)NO.C=C(CCCCCCn1cnc2c(N3CCOCC3)nc(-c3ccc(OC)c(CO)c3)nc21)NO.C=C(NO)c1ccc(CCCCn2cnc3c(N4CCOCC4)nc(-c4ccc(OC)nc4)nc32)cc1.CCn1cnc2c(-c3ccc(F)c(OCCCC(=O)NC)c3)nc(N3CCOCC3)nc21
InChIInChI=1S/C27H31N7O3.C26H35N7O4.C25H33FN6O4.C25H34N6O4.C22H27FN6O3/c1-19(32-35)21-8-6-20(7-9-21)5-3-4-12-34-18-29-24-26(33-13-15-37-16-14-33)30-25(31-27(24)34)22-10-11-23(36-2)28-17-22;1-18(30-34)8-6-4-5-7-11-33-17-27-23-25(32-12-14-37-15-13-32)28-24(29-26(23)33)20-9-10-22(36-3)21(16-20)19(2)31-35;1-18(30-34)6-4-2-3-5-9-32-17-27-22-24(31-10-13-35-14-11-31)28-23(29-25(22)32)19-7-8-20(26)21(16-19)36-15-12-33;1-18(29-33)7-5-3-4-6-10-31-17-26-22-24(30-11-13-35-14-12-30)27-23(28-25(22)31)19-8-9-21(34-2)20(15-19)16-32;1-3-28-14-25-20-19(26-22(27-21(20)28)29-8-11-31-12-9-29)15-6-7-16(23)17(13-15)32-10-4-5-18(30)24-2/h6-11,17-18,32,35H,1,3-5,12-16H2,2H3;9-10,16-17,30,34-35H,1,4-8,11-15H2,2-3H3;7-8,16-17,30,33-34H,1-6,9-15H2;8-9,15,17,29,32-33H,1,3-7,10-14,16H2,2H3;6-7,13-14H,3-5,8-12H2,1-2H3,(H,24,30)/b;31-19-;;;
InChIKeyGPHVLJUOIOJJPK-PCMXYSGESA-N
MW2436.86 g/mol
LogP16.64
Rot. Bonds55

About 4-[5-(9-ethyl-2-morpholin-4-ylpurin-6-yl)-2-fluorophenoxy]-N-methylbutanamide;2-[2-fluoro-5-[9-[7-(hydroxyamino)oct-7-enyl]-6-morpholin-4-ylpurin-2-yl]phenoxy]ethanol;(NZ)-N-[1-[5-[9-[7-(hydroxyamino)oct-7-enyl]-6-morpholin-4-ylpurin-2-yl]-2-methoxyphenyl]ethylidene]hydroxylamine;[5-[9-[7-(hydroxyamino)oct-7-enyl]-6-morpholin-4-ylpurin-2-yl]-2-methoxyphenyl]methanol;N-[1-[4-[4-[2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]butyl]phenyl]ethenyl]hydroxylamine

4-[5-(9-ethyl-2-morpholin-4-ylpurin-6-yl)-2-fluorophenoxy]-N-methylbutanamide;2-[2-fluoro-5-[9-[7-(hydroxyamino)oct-7-enyl]-6-morpholin-4-ylpurin-2-yl]phenoxy]ethanol;(NZ)-N-[1-[5-[9-[7-(hydroxyamino)oct-7-enyl]-6-morpholin-4-ylpurin-2-yl]-2-methoxyphenyl]ethylidene]hydroxylamine;[5-[9-[7-(hydroxyamino)oct-7-enyl]-6-morpholin-4-ylpurin-2-yl]-2-methoxyphenyl]methanol;N-[1-[4-[4-[2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]butyl]phenyl]ethenyl]hydroxylamine (PubChem CID 172950666) has the molecular formula C125H160F2N32O18 and a molecular weight of 2436.86 g/mol. Its IUPAC name is 4-[5-(9-ethyl-2-morpholin-4-ylpurin-6-yl)-2-fluorophenoxy]-N-methylbutanamide;2-[2-fluoro-5-[9-[7-(hydroxyamino)oct-7-enyl]-6-morpholin-4-ylpurin-2-yl]phenoxy]ethanol;(NZ)-N-[1-[5-[9-[7-(hydroxyamino)oct-7-enyl]-6-morpholin-4-ylpurin-2-yl]-2-methoxyphenyl]ethylidene]hydroxylamine;[5-[9-[7-(hydroxyamino)oct-7-enyl]-6-morpholin-4-ylpurin-2-yl]-2-methoxyphenyl]methanol;N-[1-[4-[4-[2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]butyl]phenyl]ethenyl]hydroxylamine.

Molecular Properties

Compound Name4-[5-(9-ethyl-2-morpholin-4-ylpurin-6-yl)-2-fluorophenoxy]-N-methylbutanamide;2-[2-fluoro-5-[9-[7-(hydroxyamino)oct-7-enyl]-6-morpholin-4-ylpurin-2-yl]phenoxy]ethanol;(NZ)-N-[1-[5-[9-[7-(hydroxyamino)oct-7-enyl]-6-morpholin-4-ylpurin-2-yl]-2-methoxyphenyl]ethylidene]hydroxylamine;[5-[9-[7-(hydroxyamino)oct-7-enyl]-6-morpholin-4-ylpurin-2-yl]-2-methoxyphenyl]methanol;N-[1-[4-[4-[2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]butyl]phenyl]ethenyl]hydroxylamine
PubChem CID172950666
Molecular FormulaC125H160F2N32O18
Molecular Weight2436.86 g/mol
Exact Mass2435.26
IUPAC Name4-[5-(9-ethyl-2-morpholin-4-ylpurin-6-yl)-2-fluorophenoxy]-N-methylbutanamide;2-[2-fluoro-5-[9-[7-(hydroxyamino)oct-7-enyl]-6-morpholin-4-ylpurin-2-yl]phenoxy]ethanol;(NZ)-N-[1-[5-[9-[7-(hydroxyamino)oct-7-enyl]-6-morpholin-4-ylpurin-2-yl]-2-methoxyphenyl]ethylidene]hydroxylamine;[5-[9-[7-(hydroxyamino)oct-7-enyl]-6-morpholin-4-ylpurin-2-yl]-2-methoxyphenyl]methanol;N-[1-[4-[4-[2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]butyl]phenyl]ethenyl]hydroxylamine
SMILESC=C(CCCCCCn1cnc2c(N3CCOCC3)nc(-c3ccc(F)c(OCCO)c3)nc21)NO.C=C(CCCCCCn1cnc2c(N3CCOCC3)nc(-c3ccc(OC)c(/C(C)=N\O)c3)nc21)NO.C=C(CCCCCCn1cnc2c(N3CCOCC3)nc(-c3ccc(OC)c(CO)c3)nc21)NO.C=C(NO)c1ccc(CCCCn2cnc3c(N4CCOCC4)nc(-c4ccc(OC)nc4)nc32)cc1.CCn1cnc2c(-c3ccc(F)c(OCCCC(=O)NC)c3)nc(N3CCOCC3)nc21
InChIInChI=1S/C27H31N7O3.C26H35N7O4.C25H33FN6O4.C25H34N6O4.C22H27FN6O3/c1-19(32-35)21-8-6-20(7-9-21)5-3-4-12-34-18-29-24-26(33-13-15-37-16-14-33)30-25(31-27(24)34)22-10-11-23(36-2)28-17-22;1-18(30-34)8-6-4-5-7-11-33-17-27-23-25(32-12-14-37-15-13-32)28-24(29-26(23)33)20-9-10-22(36-3)21(16-20)19(2)31-35;1-18(30-34)6-4-2-3-5-9-32-17-27-22-24(31-10-13-35-14-11-31)28-23(29-25(22)32)19-7-8-20(26)21(16-19)36-15-12-33;1-18(29-33)7-5-3-4-6-10-31-17-26-22-24(30-11-13-35-14-12-30)27-23(28-25(22)31)19-8-9-21(34-2)20(15-19)16-32;1-3-28-14-25-20-19(26-22(27-21(20)28)29-8-11-31-12-9-29)15-6-7-16(23)17(13-15)32-10-4-5-18(30)24-2/h6-11,17-18,32,35H,1,3-5,12-16H2,2H3;9-10,16-17,30,34-35H,1,4-8,11-15H2,2-3H3;7-8,16-17,30,33-34H,1-6,9-15H2;8-9,15,17,29,32-33H,1,3-7,10-14,16H2,2H3;6-7,13-14H,3-5,8-12H2,1-2H3,(H,24,30)/b;31-19-;;;
InChIKeyGPHVLJUOIOJJPK-PCMXYSGESA-N
XLogP16.64
TPSA570.58 Ų
H-Bond Donors12
H-Bond Acceptors49
Rotatable Bonds55
Heavy Atoms177
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002436.86
LogP ≤ 516.64
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1049

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[5-(9-ethyl-2-morpholin-4-ylpurin-6-yl)-2-fluorophenoxy]-N-methylbutanamide;2-[2-fluoro-5-[9-[7-(hydroxyamino)oct-7-enyl]-6-morpholin-4-ylpurin-2-yl]phenoxy]ethanol;(NZ)-N-[1-[5-[9-[7-(hydroxyamino)oct-7-enyl]-6-morpholin-4-ylpurin-2-yl]-2-methoxyphenyl]ethylidene]hydroxylamine;[5-[9-[7-(hydroxyamino)oct-7-enyl]-6-morpholin-4-ylpurin-2-yl]-2-methoxyphenyl]methanol;N-[1-[4-[4-[2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]butyl]phenyl]ethenyl]hydroxylamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(9-ethyl-2-morpholin-4-ylpurin-6-yl)-2-fluorophenoxy]-N-methylbutanamide;2-[2-fluoro-5-[9-[7-(hydroxyamino)oct-7-enyl]-6-morpholin-4-ylpurin-2-yl]phenoxy]ethanol;(NZ)-N-[1-[5-[9-[7-(hydroxyamino)oct-7-enyl]-6-morpholin-4-ylpurin-2-yl]-2-methoxyphenyl]ethylidene]hydroxylamine;[5-[9-[7-(hydroxyamino)oct-7-enyl]-6-morpholin-4-ylpurin-2-yl]-2-methoxyphenyl]methanol;N-[1-[4-[4-[2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]butyl]phenyl]ethenyl]hydroxylamine?
The IUPAC name of 4-[5-(9-ethyl-2-morpholin-4-ylpurin-6-yl)-2-fluorophenoxy]-N-methylbutanamide;2-[2-fluoro-5-[9-[7-(hydroxyamino)oct-7-enyl]-6-morpholin-4-ylpurin-2-yl]phenoxy]ethanol;(NZ)-N-[1-[5-[9-[7-(hydroxyamino)oct-7-enyl]-6-morpholin-4-ylpurin-2-yl]-2-methoxyphenyl]ethylidene]hydroxylamine;[5-[9-[7-(hydroxyamino)oct-7-enyl]-6-morpholin-4-ylpurin-2-yl]-2-methoxyphenyl]methanol;N-[1-[4-[4-[2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]butyl]phenyl]ethenyl]hydroxylamine (CID 172950666) is 4-[5-(9-ethyl-2-morpholin-4-ylpurin-6-yl)-2-fluorophenoxy]-N-methylbutanamide;2-[2-fluoro-5-[9-[7-(hydroxyamino)oct-7-enyl]-6-morpholin-4-ylpurin-2-yl]phenoxy]ethanol;(NZ)-N-[1-[5-[9-[7-(hydroxyamino)oct-7-enyl]-6-morpholin-4-ylpurin-2-yl]-2-methoxyphenyl]ethylidene]hydroxylamine;[5-[9-[7-(hydroxyamino)oct-7-enyl]-6-morpholin-4-ylpurin-2-yl]-2-methoxyphenyl]methanol;N-[1-[4-[4-[2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]butyl]phenyl]ethenyl]hydroxylamine.
What is the SMILES notation for 4-[5-(9-ethyl-2-morpholin-4-ylpurin-6-yl)-2-fluorophenoxy]-N-methylbutanamide;2-[2-fluoro-5-[9-[7-(hydroxyamino)oct-7-enyl]-6-morpholin-4-ylpurin-2-yl]phenoxy]ethanol;(NZ)-N-[1-[5-[9-[7-(hydroxyamino)oct-7-enyl]-6-morpholin-4-ylpurin-2-yl]-2-methoxyphenyl]ethylidene]hydroxylamine;[5-[9-[7-(hydroxyamino)oct-7-enyl]-6-morpholin-4-ylpurin-2-yl]-2-methoxyphenyl]methanol;N-[1-[4-[4-[2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]butyl]phenyl]ethenyl]hydroxylamine?
The canonical SMILES for 4-[5-(9-ethyl-2-morpholin-4-ylpurin-6-yl)-2-fluorophenoxy]-N-methylbutanamide;2-[2-fluoro-5-[9-[7-(hydroxyamino)oct-7-enyl]-6-morpholin-4-ylpurin-2-yl]phenoxy]ethanol;(NZ)-N-[1-[5-[9-[7-(hydroxyamino)oct-7-enyl]-6-morpholin-4-ylpurin-2-yl]-2-methoxyphenyl]ethylidene]hydroxylamine;[5-[9-[7-(hydroxyamino)oct-7-enyl]-6-morpholin-4-ylpurin-2-yl]-2-methoxyphenyl]methanol;N-[1-[4-[4-[2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]butyl]phenyl]ethenyl]hydroxylamine is C=C(CCCCCCn1cnc2c(N3CCOCC3)nc(-c3ccc(F)c(OCCO)c3)nc21)NO.C=C(CCCCCCn1cnc2c(N3CCOCC3)nc(-c3ccc(OC)c(/C(C)=N\O)c3)nc21)NO.C=C(CCCCCCn1cnc2c(N3CCOCC3)nc(-c3ccc(OC)c(CO)c3)nc21)NO.C=C(NO)c1ccc(CCCCn2cnc3c(N4CCOCC4)nc(-c4ccc(OC)nc4)nc32)cc1.CCn1cnc2c(-c3ccc(F)c(OCCCC(=O)NC)c3)nc(N3CCOCC3)nc21.
What is the InChIKey of 4-[5-(9-ethyl-2-morpholin-4-ylpurin-6-yl)-2-fluorophenoxy]-N-methylbutanamide;2-[2-fluoro-5-[9-[7-(hydroxyamino)oct-7-enyl]-6-morpholin-4-ylpurin-2-yl]phenoxy]ethanol;(NZ)-N-[1-[5-[9-[7-(hydroxyamino)oct-7-enyl]-6-morpholin-4-ylpurin-2-yl]-2-methoxyphenyl]ethylidene]hydroxylamine;[5-[9-[7-(hydroxyamino)oct-7-enyl]-6-morpholin-4-ylpurin-2-yl]-2-methoxyphenyl]methanol;N-[1-[4-[4-[2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]butyl]phenyl]ethenyl]hydroxylamine?
The InChIKey is GPHVLJUOIOJJPK-PCMXYSGESA-N. The full InChI is InChI=1S/C27H31N7O3.C26H35N7O4.C25H33FN6O4.C25H34N6O4.C22H27FN6O3/c1-19(32-35)21-8-6-20(7-9-21)5-3-4-12-34-18-29-24-26(33-13-15-37-16-14-33)30-25(31-27(24)34)22-10-11-23(36-2)28-17-22;1-18(30-34)8-6-4-5-7-11-33-17-27-23-25(32-12-14-37-15-13-32)28-24(29-26(23)33)20-9-10-22(36-3)21(16-20)19(2)31-35;1-18(30-34)6-4-2-3-5-9-32-17-27-22-24(31-10-13-35-14-11-31)28-23(29-25(22)32)19-7-8-20(26)21(16-19)36-15-12-33;1-18(29-33)7-5-3-4-6-10-31-17-26-22-24(30-11-13-35-14-12-30)27-23(28-25(22)31)19-8-9-21(34-2)20(15-19)16-32;1-3-28-14-25-20-19(26-22(27-21(20)28)29-8-11-31-12-9-29)15-6-7-16(23)17(13-15)32-10-4-5-18(30)24-2/h6-11,17-18,32,35H,1,3-5,12-16H2,2H3;9-10,16-17,30,34-35H,1,4-8,11-15H2,2-3H3;7-8,16-17,30,33-34H,1-6,9-15H2;8-9,15,17,29,32-33H,1,3-7,10-14,16H2,2H3;6-7,13-14H,3-5,8-12H2,1-2H3,(H,24,30)/b;31-19-;;;.
What are the key properties of 4-[5-(9-ethyl-2-morpholin-4-ylpurin-6-yl)-2-fluorophenoxy]-N-methylbutanamide;2-[2-fluoro-5-[9-[7-(hydroxyamino)oct-7-enyl]-6-morpholin-4-ylpurin-2-yl]phenoxy]ethanol;(NZ)-N-[1-[5-[9-[7-(hydroxyamino)oct-7-enyl]-6-morpholin-4-ylpurin-2-yl]-2-methoxyphenyl]ethylidene]hydroxylamine;[5-[9-[7-(hydroxyamino)oct-7-enyl]-6-morpholin-4-ylpurin-2-yl]-2-methoxyphenyl]methanol;N-[1-[4-[4-[2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]butyl]phenyl]ethenyl]hydroxylamine?
4-[5-(9-ethyl-2-morpholin-4-ylpurin-6-yl)-2-fluorophenoxy]-N-methylbutanamide;2-[2-fluoro-5-[9-[7-(hydroxyamino)oct-7-enyl]-6-morpholin-4-ylpurin-2-yl]phenoxy]ethanol;(NZ)-N-[1-[5-[9-[7-(hydroxyamino)oct-7-enyl]-6-morpholin-4-ylpurin-2-yl]-2-methoxyphenyl]ethylidene]hydroxylamine;[5-[9-[7-(hydroxyamino)oct-7-enyl]-6-morpholin-4-ylpurin-2-yl]-2-methoxyphenyl]methanol;N-[1-[4-[4-[2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]butyl]phenyl]ethenyl]hydroxylamine has a molecular weight of 2436.86 g/mol, XLogP of 16.64, 55 rotatable bonds, 12 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(9-ethyl-2-morpholin-4-ylpurin-6-yl)-2-fluorophenoxy]-N-methylbutanamide;2-[2-fluoro-5-[9-[7-(hydroxyamino)oct-7-enyl]-6-morpholin-4-ylpurin-2-yl]phenoxy]ethanol;(NZ)-N-[1-[5-[9-[7-(hydroxyamino)oct-7-enyl]-6-morpholin-4-ylpurin-2-yl]-2-methoxyphenyl]ethylidene]hydroxylamine;[5-[9-[7-(hydroxyamino)oct-7-enyl]-6-morpholin-4-ylpurin-2-yl]-2-methoxyphenyl]methanol;N-[1-[4-[4-[2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]butyl]phenyl]ethenyl]hydroxylamine is sourced from PubChem (CID 172950666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).