(E)-N-[2-(dimethylamino)ethyl]-N'-[4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]phenyl]but-2-enediamide;N-[4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-6-(4-methoxyphenyl)furo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide;(E)-4-[4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]anilino]-4-oxobut-2-enoic acid;N-[4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]phenyl]but-2-ynamide

C124H108N18O16 — CID 161160481

About (E)-N-[2-(dimethylamino)ethyl]-N'-[4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]phenyl]but-2-enediamide;N-[4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-6-(4-methoxyphenyl)furo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide;(E)-4-[4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]anilino]-4-oxobut-2-enoic acid;N-[4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]phenyl]but-2-ynamide

(E)-N-[2-(dimethylamino)ethyl]-N'-[4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]phenyl]but-2-enediamide;N-[4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-6-(4-methoxyphenyl)furo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide;(E)-4-[4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]anilino]-4-oxobut-2-enoic acid;N-[4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]phenyl]but-2-ynamide (PubChem CID 161160481) has the molecular formula C124H108N18O16 and a molecular weight of 2106.34 g/mol. Its IUPAC name is (E)-N-[2-(dimethylamino)ethyl]-N'-[4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]phenyl]but-2-enediamide;N-[4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-6-(4-methoxyphenyl)furo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide;(E)-4-[4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]anilino]-4-oxobut-2-enoic acid;N-[4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]phenyl]but-2-ynamide.

Molecular Properties

• Compound Name: (E)-N-[2-(dimethylamino)ethyl]-N'-[4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]phenyl]but-2-enediamide;N-[4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-6-(4-methoxyphenyl)furo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide;(E)-4-[4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]anilino]-4-oxobut-2-enoic acid;N-[4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]phenyl]but-2-ynamide
• PubChem CID: 161160481
• Molecular Formula: C124H108N18O16
• Molecular Weight: 2106.34 g/mol
• Exact Mass: 2104.82
• IUPAC Name: (E)-N-[2-(dimethylamino)ethyl]-N'-[4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]phenyl]but-2-enediamide;N-[4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-6-(4-methoxyphenyl)furo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide;(E)-4-[4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]anilino]-4-oxobut-2-enoic acid;N-[4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]phenyl]but-2-ynamide
• SMILES: C=CC(=O)Nc1ccc(-c2c(-c3ccc(OC)cc3)oc3ncnc(N[C@H](CO)c4ccccc4)c23)cc1.CC#CC(=O)Nc1ccc(-c2c(-c3ccccc3)oc3ncnc(N[C@H](CO)c4ccccc4)c23)cc1.CN(C)CCNC(=O)/C=C/C(=O)Nc1ccc(-c2c(-c3ccccc3)oc3ncnc(N[C@H](CO)c4ccccc4)c23)cc1.O=C(O)/C=C/C(=O)Nc1ccc(-c2c(-c3ccccc3)oc3ncnc(N[C@H](CO)c4ccccc4)c23)cc1
• InChI: InChI=1S/C34H34N6O4.C30H24N4O5.C30H26N4O4.C30H24N4O3/c1-40(2)20-19-35-28(42)17-18-29(43)38-26-15-13-24(14-16-26)30-31-33(39-27(21-41)23-9-5-3-6-10-23)36-22-37-34(31)44-32(30)25-11-7-4-8-12-25;35-17-23(19-7-3-1-4-8-19)34-29-27-26(20-11-13-22(14-12-20)33-24(36)15-16-25(37)38)28(21-9-5-2-6-10-21)39-30(27)32-18-31-29;1-3-25(36)33-22-13-9-20(10-14-22)26-27-29(34-24(17-35)19-7-5-4-6-8-19)31-18-32-30(27)38-28(26)21-11-15-23(37-2)16-12-21;1-2-9-25(36)33-23-16-14-21(15-17-23)26-27-29(34-24(18-35)20-10-5-3-6-11-20)31-19-32-30(27)37-28(26)22-12-7-4-8-13-22/h3-18,22,27,41H,19-21H2,1-2H3,(H,35,42)(H,38,43)(H,36,37,39);1-16,18,23,35H,17H2,(H,33,36)(H,37,38)(H,31,32,34);3-16,18,24,35H,1,17H2,2H3,(H,33,36)(H,31,32,34);3-8,10-17,19,24,35H,18H2,1H3,(H,33,36)(H,31,32,34)/b18-17+;16-15+;;/t27-;23-;2*24-/m1111/s1
• InChIKey: UPVWXFCQUJXJDM-UOTGUZGPSA-N
• XLogP: 21.66
• TPSA: 479.99 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 28
• Rotatable Bonds: 37
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2106.34
LogP ≤ 5	21.66
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(dimethylamino)ethyl]-N'-[4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]phenyl]but-2-enediamide;N-[4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-6-(4-methoxyphenyl)furo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide;(E)-4-[4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]anilino]-4-oxobut-2-enoic acid;N-[4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]phenyl]but-2-ynamide?

The IUPAC name of (E)-N-[2-(dimethylamino)ethyl]-N'-[4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]phenyl]but-2-enediamide;N-[4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-6-(4-methoxyphenyl)furo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide;(E)-4-[4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]anilino]-4-oxobut-2-enoic acid;N-[4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]phenyl]but-2-ynamide (CID 161160481) is (E)-N-[2-(dimethylamino)ethyl]-N'-[4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]phenyl]but-2-enediamide;N-[4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-6-(4-methoxyphenyl)furo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide;(E)-4-[4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]anilino]-4-oxobut-2-enoic acid;N-[4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]phenyl]but-2-ynamide.

What is the SMILES notation for (E)-N-[2-(dimethylamino)ethyl]-N'-[4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]phenyl]but-2-enediamide;N-[4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-6-(4-methoxyphenyl)furo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide;(E)-4-[4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]anilino]-4-oxobut-2-enoic acid;N-[4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]phenyl]but-2-ynamide?

The canonical SMILES for (E)-N-[2-(dimethylamino)ethyl]-N'-[4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]phenyl]but-2-enediamide;N-[4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-6-(4-methoxyphenyl)furo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide;(E)-4-[4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]anilino]-4-oxobut-2-enoic acid;N-[4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]phenyl]but-2-ynamide is C=CC(=O)Nc1ccc(-c2c(-c3ccc(OC)cc3)oc3ncnc(N[C@H](CO)c4ccccc4)c23)cc1.CC#CC(=O)Nc1ccc(-c2c(-c3ccccc3)oc3ncnc(N[C@H](CO)c4ccccc4)c23)cc1.CN(C)CCNC(=O)/C=C/C(=O)Nc1ccc(-c2c(-c3ccccc3)oc3ncnc(N[C@H](CO)c4ccccc4)c23)cc1.O=C(O)/C=C/C(=O)Nc1ccc(-c2c(-c3ccccc3)oc3ncnc(N[C@H](CO)c4ccccc4)c23)cc1.

What is the InChIKey of (E)-N-[2-(dimethylamino)ethyl]-N'-[4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]phenyl]but-2-enediamide;N-[4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-6-(4-methoxyphenyl)furo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide;(E)-4-[4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]anilino]-4-oxobut-2-enoic acid;N-[4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]phenyl]but-2-ynamide?

The InChIKey is UPVWXFCQUJXJDM-UOTGUZGPSA-N. The full InChI is InChI=1S/C34H34N6O4.C30H24N4O5.C30H26N4O4.C30H24N4O3/c1-40(2)20-19-35-28(42)17-18-29(43)38-26-15-13-24(14-16-26)30-31-33(39-27(21-41)23-9-5-3-6-10-23)36-22-37-34(31)44-32(30)25-11-7-4-8-12-25;35-17-23(19-7-3-1-4-8-19)34-29-27-26(20-11-13-22(14-12-20)33-24(36)15-16-25(37)38)28(21-9-5-2-6-10-21)39-30(27)32-18-31-29;1-3-25(36)33-22-13-9-20(10-14-22)26-27-29(34-24(17-35)19-7-5-4-6-8-19)31-18-32-30(27)38-28(26)21-11-15-23(37-2)16-12-21;1-2-9-25(36)33-23-16-14-21(15-17-23)26-27-29(34-24(18-35)20-10-5-3-6-11-20)31-19-32-30(27)37-28(26)22-12-7-4-8-13-22/h3-18,22,27,41H,19-21H2,1-2H3,(H,35,42)(H,38,43)(H,36,37,39);1-16,18,23,35H,17H2,(H,33,36)(H,37,38)(H,31,32,34);3-16,18,24,35H,1,17H2,2H3,(H,33,36)(H,31,32,34);3-8,10-17,19,24,35H,18H2,1H3,(H,33,36)(H,31,32,34)/b18-17+;16-15+;;/t27-;23-;2*24-/m1111/s1.

What are the key properties of (E)-N-[2-(dimethylamino)ethyl]-N'-[4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]phenyl]but-2-enediamide;N-[4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-6-(4-methoxyphenyl)furo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide;(E)-4-[4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]anilino]-4-oxobut-2-enoic acid;N-[4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]phenyl]but-2-ynamide?

(E)-N-[2-(dimethylamino)ethyl]-N'-[4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]phenyl]but-2-enediamide;N-[4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-6-(4-methoxyphenyl)furo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide;(E)-4-[4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]anilino]-4-oxobut-2-enoic acid;N-[4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]phenyl]but-2-ynamide has a molecular weight of 2106.34 g/mol, XLogP of 21.66, 37 rotatable bonds, 14 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[2-(dimethylamino)ethyl]-N'-[4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]phenyl]but-2-enediamide;N-[4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-6-(4-methoxyphenyl)furo[2,3-d]pyrimidin-5-yl]phenyl]prop-2-enamide;(E)-4-[4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]anilino]-4-oxobut-2-enoic acid;N-[4-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]-6-phenylfuro[2,3-d]pyrimidin-5-yl]phenyl]but-2-ynamide is sourced from PubChem (CID 161160481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).