N-[4-[4-amino-7-[[3-[4-[4-amino-7-[[6-[4-amino-6-[4-[(1-hydroxy-2-methylprop-2-enyl)amino]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]quinolin-2-yl]methyl]-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]pyrazol-1-yl]phenyl]methyl]-5-(2-methyl-1,3-benzoxazol-5-yl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide

C77H65N19O4 — CID 155310746

About N-[4-[4-amino-7-[[3-[4-[4-amino-7-[[6-[4-amino-6-[4-[(1-hydroxy-2-methylprop-2-enyl)amino]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]quinolin-2-yl]methyl]-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]pyrazol-1-yl]phenyl]methyl]-5-(2-methyl-1,3-benzoxazol-5-yl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide

N-[4-[4-amino-7-[[3-[4-[4-amino-7-[[6-[4-amino-6-[4-[(1-hydroxy-2-methylprop-2-enyl)amino]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]quinolin-2-yl]methyl]-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]pyrazol-1-yl]phenyl]methyl]-5-(2-methyl-1,3-benzoxazol-5-yl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide (PubChem CID 155310746) has the molecular formula C77H65N19O4 and a molecular weight of 1320.50 g/mol. Its IUPAC name is N-[4-[4-amino-7-[[3-[4-[4-amino-7-[[6-[4-amino-6-[4-[(1-hydroxy-2-methylprop-2-enyl)amino]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]quinolin-2-yl]methyl]-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]pyrazol-1-yl]phenyl]methyl]-5-(2-methyl-1,3-benzoxazol-5-yl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-7-[[3-[4-[4-amino-7-[[6-[4-amino-6-[4-[(1-hydroxy-2-methylprop-2-enyl)amino]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]quinolin-2-yl]methyl]-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]pyrazol-1-yl]phenyl]methyl]-5-(2-methyl-1,3-benzoxazol-5-yl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
• PubChem CID: 155310746
• Molecular Formula: C77H65N19O4
• Molecular Weight: 1320.50 g/mol
• Exact Mass: 1319.55
• IUPAC Name: N-[4-[4-amino-7-[[3-[4-[4-amino-7-[[6-[4-amino-6-[4-[(1-hydroxy-2-methylprop-2-enyl)amino]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]quinolin-2-yl]methyl]-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]pyrazol-1-yl]phenyl]methyl]-5-(2-methyl-1,3-benzoxazol-5-yl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
• SMILES: C=C(C)C(=O)Nc1ccc(-c2c(-c3ccc4oc(C)nc4c3)c3c(N)ncnc3n2Cc2cccc(-n3cc(-c4c(-c5ccc(NC(=O)C(=C)C)cc5)n(Cc5ccc6cc(-c7c(-c8ccc(NC(O)C(=C)C)cc8)n(C)c8ncnc(N)c78)ccc6n5)c5ncnc(N)c45)cn3)c2)cc1
• InChI: InChI=1S/C77H65N19O4/c1-40(2)75(97)90-52-21-12-45(13-22-52)66-60(63-69(78)81-37-84-72(63)93(66)8)49-19-28-57-48(31-49)18-27-55(89-57)36-95-68(47-16-25-54(26-17-47)92-77(99)42(5)6)62(65-71(80)83-39-86-74(65)95)51-33-87-96(35-51)56-11-9-10-44(30-56)34-94-67(46-14-23-53(24-15-46)91-76(98)41(3)4)61(64-70(79)82-38-85-73(64)94)50-20-29-59-58(32-50)88-43(7)100-59/h9-33,35,37-39,75,90,97H,1,3,5,34,36H2,2,4,6-8H3,(H,91,98)(H,92,99)(H2,78,81,84)(H2,79,82,85)(H2,80,83,86)
• InChIKey: CIRPAQZRUHLTJD-UHFFFAOYSA-N
• XLogP: 13.82
• TPSA: 317.39 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 21
• Rotatable Bonds: 18
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1320.50
LogP ≤ 5	13.82
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-7-[[3-[4-[4-amino-7-[[6-[4-amino-6-[4-[(1-hydroxy-2-methylprop-2-enyl)amino]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]quinolin-2-yl]methyl]-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]pyrazol-1-yl]phenyl]methyl]-5-(2-methyl-1,3-benzoxazol-5-yl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?

The IUPAC name of N-[4-[4-amino-7-[[3-[4-[4-amino-7-[[6-[4-amino-6-[4-[(1-hydroxy-2-methylprop-2-enyl)amino]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]quinolin-2-yl]methyl]-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]pyrazol-1-yl]phenyl]methyl]-5-(2-methyl-1,3-benzoxazol-5-yl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide (CID 155310746) is N-[4-[4-amino-7-[[3-[4-[4-amino-7-[[6-[4-amino-6-[4-[(1-hydroxy-2-methylprop-2-enyl)amino]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]quinolin-2-yl]methyl]-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]pyrazol-1-yl]phenyl]methyl]-5-(2-methyl-1,3-benzoxazol-5-yl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide.

What is the SMILES notation for N-[4-[4-amino-7-[[3-[4-[4-amino-7-[[6-[4-amino-6-[4-[(1-hydroxy-2-methylprop-2-enyl)amino]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]quinolin-2-yl]methyl]-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]pyrazol-1-yl]phenyl]methyl]-5-(2-methyl-1,3-benzoxazol-5-yl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?

The canonical SMILES for N-[4-[4-amino-7-[[3-[4-[4-amino-7-[[6-[4-amino-6-[4-[(1-hydroxy-2-methylprop-2-enyl)amino]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]quinolin-2-yl]methyl]-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]pyrazol-1-yl]phenyl]methyl]-5-(2-methyl-1,3-benzoxazol-5-yl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide is C=C(C)C(=O)Nc1ccc(-c2c(-c3ccc4oc(C)nc4c3)c3c(N)ncnc3n2Cc2cccc(-n3cc(-c4c(-c5ccc(NC(=O)C(=C)C)cc5)n(Cc5ccc6cc(-c7c(-c8ccc(NC(O)C(=C)C)cc8)n(C)c8ncnc(N)c78)ccc6n5)c5ncnc(N)c45)cn3)c2)cc1.

What is the InChIKey of N-[4-[4-amino-7-[[3-[4-[4-amino-7-[[6-[4-amino-6-[4-[(1-hydroxy-2-methylprop-2-enyl)amino]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]quinolin-2-yl]methyl]-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]pyrazol-1-yl]phenyl]methyl]-5-(2-methyl-1,3-benzoxazol-5-yl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?

The InChIKey is CIRPAQZRUHLTJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H65N19O4/c1-40(2)75(97)90-52-21-12-45(13-22-52)66-60(63-69(78)81-37-84-72(63)93(66)8)49-19-28-57-48(31-49)18-27-55(89-57)36-95-68(47-16-25-54(26-17-47)92-77(99)42(5)6)62(65-71(80)83-39-86-74(65)95)51-33-87-96(35-51)56-11-9-10-44(30-56)34-94-67(46-14-23-53(24-15-46)91-76(98)41(3)4)61(64-70(79)82-38-85-73(64)94)50-20-29-59-58(32-50)88-43(7)100-59/h9-33,35,37-39,75,90,97H,1,3,5,34,36H2,2,4,6-8H3,(H,91,98)(H,92,99)(H2,78,81,84)(H2,79,82,85)(H2,80,83,86).

What are the key properties of N-[4-[4-amino-7-[[3-[4-[4-amino-7-[[6-[4-amino-6-[4-[(1-hydroxy-2-methylprop-2-enyl)amino]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]quinolin-2-yl]methyl]-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]pyrazol-1-yl]phenyl]methyl]-5-(2-methyl-1,3-benzoxazol-5-yl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?

N-[4-[4-amino-7-[[3-[4-[4-amino-7-[[6-[4-amino-6-[4-[(1-hydroxy-2-methylprop-2-enyl)amino]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]quinolin-2-yl]methyl]-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]pyrazol-1-yl]phenyl]methyl]-5-(2-methyl-1,3-benzoxazol-5-yl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide has a molecular weight of 1320.50 g/mol, XLogP of 13.82, 18 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-7-[[3-[4-[4-amino-7-[[6-[4-amino-6-[4-[(1-hydroxy-2-methylprop-2-enyl)amino]phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-5-yl]quinolin-2-yl]methyl]-6-[4-(2-methylprop-2-enoylamino)phenyl]pyrrolo[2,3-d]pyrimidin-5-yl]pyrazol-1-yl]phenyl]methyl]-5-(2-methyl-1,3-benzoxazol-5-yl)pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide is sourced from PubChem (CID 155310746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).