N-[4-[4-amino-5-[2-[2-[4-amino-6-[4-(2-methylprop-2-enoylamino)phenyl]-5-(5-pyridin-2-ylthiophen-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]-1,3-benzothiazol-6-yl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide

C51H42N12O2S2 — CID 155310744

About N-[4-[4-amino-5-[2-[2-[4-amino-6-[4-(2-methylprop-2-enoylamino)phenyl]-5-(5-pyridin-2-ylthiophen-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]-1,3-benzothiazol-6-yl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide

N-[4-[4-amino-5-[2-[2-[4-amino-6-[4-(2-methylprop-2-enoylamino)phenyl]-5-(5-pyridin-2-ylthiophen-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]-1,3-benzothiazol-6-yl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide (PubChem CID 155310744) has the molecular formula C51H42N12O2S2 and a molecular weight of 919.11 g/mol. Its IUPAC name is N-[4-[4-amino-5-[2-[2-[4-amino-6-[4-(2-methylprop-2-enoylamino)phenyl]-5-(5-pyridin-2-ylthiophen-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]-1,3-benzothiazol-6-yl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[4-amino-5-[2-[2-[4-amino-6-[4-(2-methylprop-2-enoylamino)phenyl]-5-(5-pyridin-2-ylthiophen-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]-1,3-benzothiazol-6-yl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
• PubChem CID: 155310744
• Molecular Formula: C51H42N12O2S2
• Molecular Weight: 919.11 g/mol
• Exact Mass: 918.30
• IUPAC Name: N-[4-[4-amino-5-[2-[2-[4-amino-6-[4-(2-methylprop-2-enoylamino)phenyl]-5-(5-pyridin-2-ylthiophen-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]-1,3-benzothiazol-6-yl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide
• SMILES: C=C(C)C(=O)Nc1ccc(-c2c(-c3ccc4nc(CCn5c(-c6ccc(NC(=O)C(=C)C)cc6)c(-c6ccc(-c7ccccn7)s6)c6c(N)ncnc65)sc4c3)c3c(N)ncnc3n2C)cc1
• InChI: InChI=1S/C51H42N12O2S2/c1-27(2)50(64)59-32-14-9-29(10-15-32)44-40(42-46(52)55-25-57-48(42)62(44)5)31-13-18-35-38(24-31)67-39(61-35)21-23-63-45(30-11-16-33(17-12-30)60-51(65)28(3)4)41(43-47(53)56-26-58-49(43)63)37-20-19-36(66-37)34-8-6-7-22-54-34/h6-20,22,24-26H,1,3,21,23H2,2,4-5H3,(H,59,64)(H,60,65)(H2,52,55,57)(H2,53,56,58)
• InChIKey: IROGTDLMABSLRJ-UHFFFAOYSA-N
• XLogP: 10.55
• TPSA: 197.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	919.11
LogP ≤ 5	10.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-5-[2-[2-[4-amino-6-[4-(2-methylprop-2-enoylamino)phenyl]-5-(5-pyridin-2-ylthiophen-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]-1,3-benzothiazol-6-yl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?

The IUPAC name of N-[4-[4-amino-5-[2-[2-[4-amino-6-[4-(2-methylprop-2-enoylamino)phenyl]-5-(5-pyridin-2-ylthiophen-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]-1,3-benzothiazol-6-yl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide (CID 155310744) is N-[4-[4-amino-5-[2-[2-[4-amino-6-[4-(2-methylprop-2-enoylamino)phenyl]-5-(5-pyridin-2-ylthiophen-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]-1,3-benzothiazol-6-yl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide.

What is the SMILES notation for N-[4-[4-amino-5-[2-[2-[4-amino-6-[4-(2-methylprop-2-enoylamino)phenyl]-5-(5-pyridin-2-ylthiophen-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]-1,3-benzothiazol-6-yl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?

The canonical SMILES for N-[4-[4-amino-5-[2-[2-[4-amino-6-[4-(2-methylprop-2-enoylamino)phenyl]-5-(5-pyridin-2-ylthiophen-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]-1,3-benzothiazol-6-yl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide is C=C(C)C(=O)Nc1ccc(-c2c(-c3ccc4nc(CCn5c(-c6ccc(NC(=O)C(=C)C)cc6)c(-c6ccc(-c7ccccn7)s6)c6c(N)ncnc65)sc4c3)c3c(N)ncnc3n2C)cc1.

What is the InChIKey of N-[4-[4-amino-5-[2-[2-[4-amino-6-[4-(2-methylprop-2-enoylamino)phenyl]-5-(5-pyridin-2-ylthiophen-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]-1,3-benzothiazol-6-yl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?

The InChIKey is IROGTDLMABSLRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H42N12O2S2/c1-27(2)50(64)59-32-14-9-29(10-15-32)44-40(42-46(52)55-25-57-48(42)62(44)5)31-13-18-35-38(24-31)67-39(61-35)21-23-63-45(30-11-16-33(17-12-30)60-51(65)28(3)4)41(43-47(53)56-26-58-49(43)63)37-20-19-36(66-37)34-8-6-7-22-54-34/h6-20,22,24-26H,1,3,21,23H2,2,4-5H3,(H,59,64)(H,60,65)(H2,52,55,57)(H2,53,56,58).

What are the key properties of N-[4-[4-amino-5-[2-[2-[4-amino-6-[4-(2-methylprop-2-enoylamino)phenyl]-5-(5-pyridin-2-ylthiophen-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]-1,3-benzothiazol-6-yl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide?

N-[4-[4-amino-5-[2-[2-[4-amino-6-[4-(2-methylprop-2-enoylamino)phenyl]-5-(5-pyridin-2-ylthiophen-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]-1,3-benzothiazol-6-yl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide has a molecular weight of 919.11 g/mol, XLogP of 10.55, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-amino-5-[2-[2-[4-amino-6-[4-(2-methylprop-2-enoylamino)phenyl]-5-(5-pyridin-2-ylthiophen-2-yl)pyrrolo[2,3-d]pyrimidin-7-yl]ethyl]-1,3-benzothiazol-6-yl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-2-methylprop-2-enamide is sourced from PubChem (CID 155310744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).