4-(dimethylamino)-N-[4-[6-[[2-methoxy-1-[3-[[[4-[4-[7-[[2-methoxy-1-[3-[[[4-[4-[7-[(2-methoxy-1-phenylethyl)amino]-[1,3]oxazolo[5,4-d]pyrimidin-2-yl]anilino]-4-oxobut-2-enyl]-methylamino]methyl]phenyl]ethyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]anilino]-4-oxobut-2-enyl]-methylamino]methyl]phenyl]ethyl]amino]-7H-purin-8-yl]phenyl]but-2-enamide

C78H81N19O7S — CID 91580814

About 4-(dimethylamino)-N-[4-[6-[[2-methoxy-1-[3-[[[4-[4-[7-[[2-methoxy-1-[3-[[[4-[4-[7-[(2-methoxy-1-phenylethyl)amino]-[1,3]oxazolo[5,4-d]pyrimidin-2-yl]anilino]-4-oxobut-2-enyl]-methylamino]methyl]phenyl]ethyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]anilino]-4-oxobut-2-enyl]-methylamino]methyl]phenyl]ethyl]amino]-7H-purin-8-yl]phenyl]but-2-enamide

4-(dimethylamino)-N-[4-[6-[[2-methoxy-1-[3-[[[4-[4-[7-[[2-methoxy-1-[3-[[[4-[4-[7-[(2-methoxy-1-phenylethyl)amino]-[1,3]oxazolo[5,4-d]pyrimidin-2-yl]anilino]-4-oxobut-2-enyl]-methylamino]methyl]phenyl]ethyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]anilino]-4-oxobut-2-enyl]-methylamino]methyl]phenyl]ethyl]amino]-7H-purin-8-yl]phenyl]but-2-enamide (PubChem CID 91580814) has the molecular formula C78H81N19O7S and a molecular weight of 1428.70 g/mol. Its IUPAC name is 4-(dimethylamino)-N-[4-[6-[[2-methoxy-1-[3-[[[4-[4-[7-[[2-methoxy-1-[3-[[[4-[4-[7-[(2-methoxy-1-phenylethyl)amino]-[1,3]oxazolo[5,4-d]pyrimidin-2-yl]anilino]-4-oxobut-2-enyl]-methylamino]methyl]phenyl]ethyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]anilino]-4-oxobut-2-enyl]-methylamino]methyl]phenyl]ethyl]amino]-7H-purin-8-yl]phenyl]but-2-enamide.

Molecular Properties

• Compound Name: 4-(dimethylamino)-N-[4-[6-[[2-methoxy-1-[3-[[[4-[4-[7-[[2-methoxy-1-[3-[[[4-[4-[7-[(2-methoxy-1-phenylethyl)amino]-[1,3]oxazolo[5,4-d]pyrimidin-2-yl]anilino]-4-oxobut-2-enyl]-methylamino]methyl]phenyl]ethyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]anilino]-4-oxobut-2-enyl]-methylamino]methyl]phenyl]ethyl]amino]-7H-purin-8-yl]phenyl]but-2-enamide
• PubChem CID: 91580814
• Molecular Formula: C78H81N19O7S
• Molecular Weight: 1428.70 g/mol
• Exact Mass: 1427.63
• IUPAC Name: 4-(dimethylamino)-N-[4-[6-[[2-methoxy-1-[3-[[[4-[4-[7-[[2-methoxy-1-[3-[[[4-[4-[7-[(2-methoxy-1-phenylethyl)amino]-[1,3]oxazolo[5,4-d]pyrimidin-2-yl]anilino]-4-oxobut-2-enyl]-methylamino]methyl]phenyl]ethyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]anilino]-4-oxobut-2-enyl]-methylamino]methyl]phenyl]ethyl]amino]-7H-purin-8-yl]phenyl]but-2-enamide
• SMILES: COCC(Nc1ncnc2oc(-c3ccc(NC(=O)C=CCN(C)Cc4cccc(C(COC)Nc5ncnc6sc(-c7ccc(NC(=O)C=CCN(C)Cc8cccc(C(COC)Nc9ncnc%10nc(-c%11ccc(NC(=O)C=CCN(C)C)cc%11)[nH]c9%10)c8)cc7)nc56)c4)cc3)nc12)c1ccccc1
• InChI: InChI=1S/C78H81N19O7S/c1-95(2)37-13-22-64(98)85-58-31-25-53(26-32-58)70-91-67-71(79-47-80-72(67)94-70)89-62(45-102-6)56-20-11-16-50(40-56)42-96(3)39-15-24-66(100)87-60-35-29-55(30-36-60)77-93-69-74(82-49-84-78(69)105-77)90-63(46-103-7)57-21-12-17-51(41-57)43-97(4)38-14-23-65(99)86-59-33-27-54(28-34-59)75-92-68-73(81-48-83-76(68)104-75)88-61(44-101-5)52-18-9-8-10-19-52/h8-36,40-41,47-49,61-63H,37-39,42-46H2,1-7H3,(H,85,98)(H,86,99)(H,87,100)(H,81,83,88)(H,82,84,90)(H2,79,80,89,91,94)
• InChIKey: CXKKEFOWLYODKI-UHFFFAOYSA-N
• XLogP: 12.39
• TPSA: 305.74 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 23
• Rotatable Bonds: 34
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1428.70
LogP ≤ 5	12.39
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-N-[4-[6-[[2-methoxy-1-[3-[[[4-[4-[7-[[2-methoxy-1-[3-[[[4-[4-[7-[(2-methoxy-1-phenylethyl)amino]-[1,3]oxazolo[5,4-d]pyrimidin-2-yl]anilino]-4-oxobut-2-enyl]-methylamino]methyl]phenyl]ethyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]anilino]-4-oxobut-2-enyl]-methylamino]methyl]phenyl]ethyl]amino]-7H-purin-8-yl]phenyl]but-2-enamide?

The IUPAC name of 4-(dimethylamino)-N-[4-[6-[[2-methoxy-1-[3-[[[4-[4-[7-[[2-methoxy-1-[3-[[[4-[4-[7-[(2-methoxy-1-phenylethyl)amino]-[1,3]oxazolo[5,4-d]pyrimidin-2-yl]anilino]-4-oxobut-2-enyl]-methylamino]methyl]phenyl]ethyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]anilino]-4-oxobut-2-enyl]-methylamino]methyl]phenyl]ethyl]amino]-7H-purin-8-yl]phenyl]but-2-enamide (CID 91580814) is 4-(dimethylamino)-N-[4-[6-[[2-methoxy-1-[3-[[[4-[4-[7-[[2-methoxy-1-[3-[[[4-[4-[7-[(2-methoxy-1-phenylethyl)amino]-[1,3]oxazolo[5,4-d]pyrimidin-2-yl]anilino]-4-oxobut-2-enyl]-methylamino]methyl]phenyl]ethyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]anilino]-4-oxobut-2-enyl]-methylamino]methyl]phenyl]ethyl]amino]-7H-purin-8-yl]phenyl]but-2-enamide.

What is the SMILES notation for 4-(dimethylamino)-N-[4-[6-[[2-methoxy-1-[3-[[[4-[4-[7-[[2-methoxy-1-[3-[[[4-[4-[7-[(2-methoxy-1-phenylethyl)amino]-[1,3]oxazolo[5,4-d]pyrimidin-2-yl]anilino]-4-oxobut-2-enyl]-methylamino]methyl]phenyl]ethyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]anilino]-4-oxobut-2-enyl]-methylamino]methyl]phenyl]ethyl]amino]-7H-purin-8-yl]phenyl]but-2-enamide?

The canonical SMILES for 4-(dimethylamino)-N-[4-[6-[[2-methoxy-1-[3-[[[4-[4-[7-[[2-methoxy-1-[3-[[[4-[4-[7-[(2-methoxy-1-phenylethyl)amino]-[1,3]oxazolo[5,4-d]pyrimidin-2-yl]anilino]-4-oxobut-2-enyl]-methylamino]methyl]phenyl]ethyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]anilino]-4-oxobut-2-enyl]-methylamino]methyl]phenyl]ethyl]amino]-7H-purin-8-yl]phenyl]but-2-enamide is COCC(Nc1ncnc2oc(-c3ccc(NC(=O)C=CCN(C)Cc4cccc(C(COC)Nc5ncnc6sc(-c7ccc(NC(=O)C=CCN(C)Cc8cccc(C(COC)Nc9ncnc%10nc(-c%11ccc(NC(=O)C=CCN(C)C)cc%11)[nH]c9%10)c8)cc7)nc56)c4)cc3)nc12)c1ccccc1.

What is the InChIKey of 4-(dimethylamino)-N-[4-[6-[[2-methoxy-1-[3-[[[4-[4-[7-[[2-methoxy-1-[3-[[[4-[4-[7-[(2-methoxy-1-phenylethyl)amino]-[1,3]oxazolo[5,4-d]pyrimidin-2-yl]anilino]-4-oxobut-2-enyl]-methylamino]methyl]phenyl]ethyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]anilino]-4-oxobut-2-enyl]-methylamino]methyl]phenyl]ethyl]amino]-7H-purin-8-yl]phenyl]but-2-enamide?

The InChIKey is CXKKEFOWLYODKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H81N19O7S/c1-95(2)37-13-22-64(98)85-58-31-25-53(26-32-58)70-91-67-71(79-47-80-72(67)94-70)89-62(45-102-6)56-20-11-16-50(40-56)42-96(3)39-15-24-66(100)87-60-35-29-55(30-36-60)77-93-69-74(82-49-84-78(69)105-77)90-63(46-103-7)57-21-12-17-51(41-57)43-97(4)38-14-23-65(99)86-59-33-27-54(28-34-59)75-92-68-73(81-48-83-76(68)104-75)88-61(44-101-5)52-18-9-8-10-19-52/h8-36,40-41,47-49,61-63H,37-39,42-46H2,1-7H3,(H,85,98)(H,86,99)(H,87,100)(H,81,83,88)(H,82,84,90)(H2,79,80,89,91,94).

What are the key properties of 4-(dimethylamino)-N-[4-[6-[[2-methoxy-1-[3-[[[4-[4-[7-[[2-methoxy-1-[3-[[[4-[4-[7-[(2-methoxy-1-phenylethyl)amino]-[1,3]oxazolo[5,4-d]pyrimidin-2-yl]anilino]-4-oxobut-2-enyl]-methylamino]methyl]phenyl]ethyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]anilino]-4-oxobut-2-enyl]-methylamino]methyl]phenyl]ethyl]amino]-7H-purin-8-yl]phenyl]but-2-enamide?

4-(dimethylamino)-N-[4-[6-[[2-methoxy-1-[3-[[[4-[4-[7-[[2-methoxy-1-[3-[[[4-[4-[7-[(2-methoxy-1-phenylethyl)amino]-[1,3]oxazolo[5,4-d]pyrimidin-2-yl]anilino]-4-oxobut-2-enyl]-methylamino]methyl]phenyl]ethyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]anilino]-4-oxobut-2-enyl]-methylamino]methyl]phenyl]ethyl]amino]-7H-purin-8-yl]phenyl]but-2-enamide has a molecular weight of 1428.70 g/mol, XLogP of 12.39, 34 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(dimethylamino)-N-[4-[6-[[2-methoxy-1-[3-[[[4-[4-[7-[[2-methoxy-1-[3-[[[4-[4-[7-[(2-methoxy-1-phenylethyl)amino]-[1,3]oxazolo[5,4-d]pyrimidin-2-yl]anilino]-4-oxobut-2-enyl]-methylamino]methyl]phenyl]ethyl]amino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]anilino]-4-oxobut-2-enyl]-methylamino]methyl]phenyl]ethyl]amino]-7H-purin-8-yl]phenyl]but-2-enamide is sourced from PubChem (CID 91580814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).