2-butoxy-N-[(E)-1H-indol-3-ylmethylideneamino]-6-morpholin-4-ylpyrimidin-4-amine;2-[3-(3,4-dimethoxyphenyl)propyl]-N-[(E)-1H-indol-3-ylmethylideneamino]-6-morpholin-4-ylpyrimidin-4-amine;4-[4-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-6-morpholin-4-ylpyrimidin-2-yl]butan-1-ol

C70H84N18O7 — CID 172938945

IUPAC2-butoxy-N-[(E)-1H-indol-3-ylmethylideneamino]-6-morpholin-4-ylpyrimidin-4-amine;2-[3-(3,4-dimethoxyphenyl)propyl]-N-[(E)-1H-indol-3-ylmethylideneamino]-6-morpholin-4-ylpyrimidin-4-amine;4-[4-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-6-morpholin-4-ylpyrimidin-2-yl]butan-1-ol
SMILESCCCCOc1nc(N/N=C/c2c[nH]c3ccccc23)cc(N2CCOCC2)n1.COc1ccc(CCCc2nc(N/N=C/c3c[nH]c4ccccc34)cc(N3CCOCC3)n2)cc1OC.OCCCCc1nc(N/N=C/c2c[nH]c3ccccc23)cc(N2CCOCC2)n1
InChIInChI=1S/C28H32N6O3.2C21H26N6O2/c1-35-24-11-10-20(16-25(24)36-2)6-5-9-26-31-27(17-28(32-26)34-12-14-37-15-13-34)33-30-19-21-18-29-23-8-4-3-7-22(21)23;28-10-4-3-7-19-24-20(13-21(25-19)27-8-11-29-12-9-27)26-23-15-16-14-22-18-6-2-1-5-17(16)18;1-2-3-10-29-21-24-19(13-20(25-21)27-8-11-28-12-9-27)26-23-15-16-14-22-18-7-5-4-6-17(16)18/h3-4,7-8,10-11,16-19,29H,5-6,9,12-15H2,1-2H3,(H,31,32,33);1-2,5-6,13-15,22,28H,3-4,7-12H2,(H,24,25,26);4-7,13-15,22H,2-3,8-12H2,1H3,(H,24,25,26)/b30-19+;2*23-15+
InChIKeyUVCZPPGMGZSKIA-BYAXIMSASA-N
MW1289.56 g/mol
LogP10.41
Rot. Bonds26

About 2-butoxy-N-[(E)-1H-indol-3-ylmethylideneamino]-6-morpholin-4-ylpyrimidin-4-amine;2-[3-(3,4-dimethoxyphenyl)propyl]-N-[(E)-1H-indol-3-ylmethylideneamino]-6-morpholin-4-ylpyrimidin-4-amine;4-[4-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-6-morpholin-4-ylpyrimidin-2-yl]butan-1-ol

2-butoxy-N-[(E)-1H-indol-3-ylmethylideneamino]-6-morpholin-4-ylpyrimidin-4-amine;2-[3-(3,4-dimethoxyphenyl)propyl]-N-[(E)-1H-indol-3-ylmethylideneamino]-6-morpholin-4-ylpyrimidin-4-amine;4-[4-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-6-morpholin-4-ylpyrimidin-2-yl]butan-1-ol (PubChem CID 172938945) has the molecular formula C70H84N18O7 and a molecular weight of 1289.56 g/mol. Its IUPAC name is 2-butoxy-N-[(E)-1H-indol-3-ylmethylideneamino]-6-morpholin-4-ylpyrimidin-4-amine;2-[3-(3,4-dimethoxyphenyl)propyl]-N-[(E)-1H-indol-3-ylmethylideneamino]-6-morpholin-4-ylpyrimidin-4-amine;4-[4-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-6-morpholin-4-ylpyrimidin-2-yl]butan-1-ol.

Molecular Properties

Compound Name2-butoxy-N-[(E)-1H-indol-3-ylmethylideneamino]-6-morpholin-4-ylpyrimidin-4-amine;2-[3-(3,4-dimethoxyphenyl)propyl]-N-[(E)-1H-indol-3-ylmethylideneamino]-6-morpholin-4-ylpyrimidin-4-amine;4-[4-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-6-morpholin-4-ylpyrimidin-2-yl]butan-1-ol
PubChem CID172938945
Molecular FormulaC70H84N18O7
Molecular Weight1289.56 g/mol
Exact Mass1288.68
IUPAC Name2-butoxy-N-[(E)-1H-indol-3-ylmethylideneamino]-6-morpholin-4-ylpyrimidin-4-amine;2-[3-(3,4-dimethoxyphenyl)propyl]-N-[(E)-1H-indol-3-ylmethylideneamino]-6-morpholin-4-ylpyrimidin-4-amine;4-[4-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-6-morpholin-4-ylpyrimidin-2-yl]butan-1-ol
SMILESCCCCOc1nc(N/N=C/c2c[nH]c3ccccc23)cc(N2CCOCC2)n1.COc1ccc(CCCc2nc(N/N=C/c3c[nH]c4ccccc34)cc(N3CCOCC3)n2)cc1OC.OCCCCc1nc(N/N=C/c2c[nH]c3ccccc23)cc(N2CCOCC2)n1
InChIInChI=1S/C28H32N6O3.2C21H26N6O2/c1-35-24-11-10-20(16-25(24)36-2)6-5-9-26-31-27(17-28(32-26)34-12-14-37-15-13-34)33-30-19-21-18-29-23-8-4-3-7-22(21)23;28-10-4-3-7-19-24-20(13-21(25-19)27-8-11-29-12-9-27)26-23-15-16-14-22-18-6-2-1-5-17(16)18;1-2-3-10-29-21-24-19(13-20(25-21)27-8-11-28-12-9-27)26-23-15-16-14-22-18-7-5-4-6-17(16)18/h3-4,7-8,10-11,16-19,29H,5-6,9,12-15H2,1-2H3,(H,31,32,33);1-2,5-6,13-15,22,28H,3-4,7-12H2,(H,24,25,26);4-7,13-15,22H,2-3,8-12H2,1H3,(H,24,25,26)/b30-19+;2*23-15+
InChIKeyUVCZPPGMGZSKIA-BYAXIMSASA-N
XLogP10.41
TPSA283.21 Ų
H-Bond Donors7
H-Bond Acceptors22
Rotatable Bonds26
Heavy Atoms95
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001289.56
LogP ≤ 510.41
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze 2-butoxy-N-[(E)-1H-indol-3-ylmethylideneamino]-6-morpholin-4-ylpyrimidin-4-amine;2-[3-(3,4-dimethoxyphenyl)propyl]-N-[(E)-1H-indol-3-ylmethylideneamino]-6-morpholin-4-ylpyrimidin-4-amine;4-[4-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-6-morpholin-4-ylpyrimidin-2-yl]butan-1-ol with MolForge

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Related Compounds

1-[[5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]pentan-1-ol
CID 137174562
cyclohexyl-[[5-[3-[7-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol
CID 137215996
1-[[5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]-3-methylbutan-1-ol
CID 137215998
1-[[5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]propan-1-ol
CID 137216007
1-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]-3-methylbutan-1-ol
CID 137217829
1-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-2-phenylethanol
CID 137250648
cyclohexyl-[[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]methanol
CID 137281296
1-[[5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]amino]-2,2-dimethylpropan-1-ol
CID 137281347
1-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]amino]-2-phenylethanol
CID 137281518
1-[[5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]amino]-3-methylbutan-1-ol
CID 137292905
1-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]-2,2-dimethylpropan-1-ol
CID 137503195
1-[[5-[3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]-2-methylpropan-1-ol
CID 137503212

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-N-[(E)-1H-indol-3-ylmethylideneamino]-6-morpholin-4-ylpyrimidin-4-amine;2-[3-(3,4-dimethoxyphenyl)propyl]-N-[(E)-1H-indol-3-ylmethylideneamino]-6-morpholin-4-ylpyrimidin-4-amine;4-[4-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-6-morpholin-4-ylpyrimidin-2-yl]butan-1-ol?
The IUPAC name of 2-butoxy-N-[(E)-1H-indol-3-ylmethylideneamino]-6-morpholin-4-ylpyrimidin-4-amine;2-[3-(3,4-dimethoxyphenyl)propyl]-N-[(E)-1H-indol-3-ylmethylideneamino]-6-morpholin-4-ylpyrimidin-4-amine;4-[4-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-6-morpholin-4-ylpyrimidin-2-yl]butan-1-ol (CID 172938945) is 2-butoxy-N-[(E)-1H-indol-3-ylmethylideneamino]-6-morpholin-4-ylpyrimidin-4-amine;2-[3-(3,4-dimethoxyphenyl)propyl]-N-[(E)-1H-indol-3-ylmethylideneamino]-6-morpholin-4-ylpyrimidin-4-amine;4-[4-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-6-morpholin-4-ylpyrimidin-2-yl]butan-1-ol.
What is the SMILES notation for 2-butoxy-N-[(E)-1H-indol-3-ylmethylideneamino]-6-morpholin-4-ylpyrimidin-4-amine;2-[3-(3,4-dimethoxyphenyl)propyl]-N-[(E)-1H-indol-3-ylmethylideneamino]-6-morpholin-4-ylpyrimidin-4-amine;4-[4-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-6-morpholin-4-ylpyrimidin-2-yl]butan-1-ol?
The canonical SMILES for 2-butoxy-N-[(E)-1H-indol-3-ylmethylideneamino]-6-morpholin-4-ylpyrimidin-4-amine;2-[3-(3,4-dimethoxyphenyl)propyl]-N-[(E)-1H-indol-3-ylmethylideneamino]-6-morpholin-4-ylpyrimidin-4-amine;4-[4-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-6-morpholin-4-ylpyrimidin-2-yl]butan-1-ol is CCCCOc1nc(N/N=C/c2c[nH]c3ccccc23)cc(N2CCOCC2)n1.COc1ccc(CCCc2nc(N/N=C/c3c[nH]c4ccccc34)cc(N3CCOCC3)n2)cc1OC.OCCCCc1nc(N/N=C/c2c[nH]c3ccccc23)cc(N2CCOCC2)n1.
What is the InChIKey of 2-butoxy-N-[(E)-1H-indol-3-ylmethylideneamino]-6-morpholin-4-ylpyrimidin-4-amine;2-[3-(3,4-dimethoxyphenyl)propyl]-N-[(E)-1H-indol-3-ylmethylideneamino]-6-morpholin-4-ylpyrimidin-4-amine;4-[4-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-6-morpholin-4-ylpyrimidin-2-yl]butan-1-ol?
The InChIKey is UVCZPPGMGZSKIA-BYAXIMSASA-N. The full InChI is InChI=1S/C28H32N6O3.2C21H26N6O2/c1-35-24-11-10-20(16-25(24)36-2)6-5-9-26-31-27(17-28(32-26)34-12-14-37-15-13-34)33-30-19-21-18-29-23-8-4-3-7-22(21)23;28-10-4-3-7-19-24-20(13-21(25-19)27-8-11-29-12-9-27)26-23-15-16-14-22-18-6-2-1-5-17(16)18;1-2-3-10-29-21-24-19(13-20(25-21)27-8-11-28-12-9-27)26-23-15-16-14-22-18-7-5-4-6-17(16)18/h3-4,7-8,10-11,16-19,29H,5-6,9,12-15H2,1-2H3,(H,31,32,33);1-2,5-6,13-15,22,28H,3-4,7-12H2,(H,24,25,26);4-7,13-15,22H,2-3,8-12H2,1H3,(H,24,25,26)/b30-19+;2*23-15+.
What are the key properties of 2-butoxy-N-[(E)-1H-indol-3-ylmethylideneamino]-6-morpholin-4-ylpyrimidin-4-amine;2-[3-(3,4-dimethoxyphenyl)propyl]-N-[(E)-1H-indol-3-ylmethylideneamino]-6-morpholin-4-ylpyrimidin-4-amine;4-[4-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-6-morpholin-4-ylpyrimidin-2-yl]butan-1-ol?
2-butoxy-N-[(E)-1H-indol-3-ylmethylideneamino]-6-morpholin-4-ylpyrimidin-4-amine;2-[3-(3,4-dimethoxyphenyl)propyl]-N-[(E)-1H-indol-3-ylmethylideneamino]-6-morpholin-4-ylpyrimidin-4-amine;4-[4-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-6-morpholin-4-ylpyrimidin-2-yl]butan-1-ol has a molecular weight of 1289.56 g/mol, XLogP of 10.41, 26 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-N-[(E)-1H-indol-3-ylmethylideneamino]-6-morpholin-4-ylpyrimidin-4-amine;2-[3-(3,4-dimethoxyphenyl)propyl]-N-[(E)-1H-indol-3-ylmethylideneamino]-6-morpholin-4-ylpyrimidin-4-amine;4-[4-[(2E)-2-(1H-indol-3-ylmethylidene)hydrazinyl]-6-morpholin-4-ylpyrimidin-2-yl]butan-1-ol is sourced from PubChem (CID 172938945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).