1-[3-[4-amino-5-[1-[5-[[4-amino-6-(1-prop-2-enoylpyrrolidin-3-yl)-5-[4-(pyrrolidine-1-carbonyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]oxolan-3-yl]pyrazol-4-yl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one

C46H51N13O4 — CID 155309368

About 1-[3-[4-amino-5-[1-[5-[[4-amino-6-(1-prop-2-enoylpyrrolidin-3-yl)-5-[4-(pyrrolidine-1-carbonyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]oxolan-3-yl]pyrazol-4-yl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one

1-[3-[4-amino-5-[1-[5-[[4-amino-6-(1-prop-2-enoylpyrrolidin-3-yl)-5-[4-(pyrrolidine-1-carbonyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]oxolan-3-yl]pyrazol-4-yl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 155309368) has the molecular formula C46H51N13O4 and a molecular weight of 850.00 g/mol. Its IUPAC name is 1-[3-[4-amino-5-[1-[5-[[4-amino-6-(1-prop-2-enoylpyrrolidin-3-yl)-5-[4-(pyrrolidine-1-carbonyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]oxolan-3-yl]pyrazol-4-yl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[4-amino-5-[1-[5-[[4-amino-6-(1-prop-2-enoylpyrrolidin-3-yl)-5-[4-(pyrrolidine-1-carbonyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]oxolan-3-yl]pyrazol-4-yl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 155309368
• Molecular Formula: C46H51N13O4
• Molecular Weight: 850.00 g/mol
• Exact Mass: 849.42
• IUPAC Name: 1-[3-[4-amino-5-[1-[5-[[4-amino-6-(1-prop-2-enoylpyrrolidin-3-yl)-5-[4-(pyrrolidine-1-carbonyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]oxolan-3-yl]pyrazol-4-yl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(c2c(-c3cnn(C4COC(Cn5c(C6CCN(C(=O)C=C)C6)c(-c6ccc(C(=O)N7CCCC7)cc6)c6c(N)ncnc65)C4)c3)c3c(N)ncnc3n2C)C1
• InChI: InChI=1S/C46H51N13O4/c1-4-34(60)56-16-12-29(20-56)40-37(38-42(47)49-25-51-44(38)54(40)3)31-19-53-59(22-31)32-18-33(63-24-32)23-58-41(30-13-17-57(21-30)35(61)5-2)36(39-43(48)50-26-52-45(39)58)27-8-10-28(11-9-27)46(62)55-14-6-7-15-55/h4-5,8-11,19,22,25-26,29-30,32-33H,1-2,6-7,12-18,20-21,23-24H2,3H3,(H2,47,49,51)(H2,48,50,52)
• InChIKey: ZEPZJBDBISGOIW-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 201.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	850.00
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
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 1-[3-[4-amino-5-[1-[5-[[4-amino-6-(1-prop-2-enoylpyrrolidin-3-yl)-5-[4-(pyrrolidine-1-carbonyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]oxolan-3-yl]pyrazol-4-yl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[4-amino-5-[1-[5-[[4-amino-6-(1-prop-2-enoylpyrrolidin-3-yl)-5-[4-(pyrrolidine-1-carbonyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]oxolan-3-yl]pyrazol-4-yl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 155309368) is 1-[3-[4-amino-5-[1-[5-[[4-amino-6-(1-prop-2-enoylpyrrolidin-3-yl)-5-[4-(pyrrolidine-1-carbonyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]oxolan-3-yl]pyrazol-4-yl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[3-[4-amino-5-[1-[5-[[4-amino-6-(1-prop-2-enoylpyrrolidin-3-yl)-5-[4-(pyrrolidine-1-carbonyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]oxolan-3-yl]pyrazol-4-yl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[3-[4-amino-5-[1-[5-[[4-amino-6-(1-prop-2-enoylpyrrolidin-3-yl)-5-[4-(pyrrolidine-1-carbonyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]oxolan-3-yl]pyrazol-4-yl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(c2c(-c3cnn(C4COC(Cn5c(C6CCN(C(=O)C=C)C6)c(-c6ccc(C(=O)N7CCCC7)cc6)c6c(N)ncnc65)C4)c3)c3c(N)ncnc3n2C)C1.

What is the InChIKey of 1-[3-[4-amino-5-[1-[5-[[4-amino-6-(1-prop-2-enoylpyrrolidin-3-yl)-5-[4-(pyrrolidine-1-carbonyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]oxolan-3-yl]pyrazol-4-yl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The InChIKey is ZEPZJBDBISGOIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H51N13O4/c1-4-34(60)56-16-12-29(20-56)40-37(38-42(47)49-25-51-44(38)54(40)3)31-19-53-59(22-31)32-18-33(63-24-32)23-58-41(30-13-17-57(21-30)35(61)5-2)36(39-43(48)50-26-52-45(39)58)27-8-10-28(11-9-27)46(62)55-14-6-7-15-55/h4-5,8-11,19,22,25-26,29-30,32-33H,1-2,6-7,12-18,20-21,23-24H2,3H3,(H2,47,49,51)(H2,48,50,52).

What are the key properties of 1-[3-[4-amino-5-[1-[5-[[4-amino-6-(1-prop-2-enoylpyrrolidin-3-yl)-5-[4-(pyrrolidine-1-carbonyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]oxolan-3-yl]pyrazol-4-yl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one?

1-[3-[4-amino-5-[1-[5-[[4-amino-6-(1-prop-2-enoylpyrrolidin-3-yl)-5-[4-(pyrrolidine-1-carbonyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]oxolan-3-yl]pyrazol-4-yl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 850.00 g/mol, XLogP of 4.68, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-amino-5-[1-[5-[[4-amino-6-(1-prop-2-enoylpyrrolidin-3-yl)-5-[4-(pyrrolidine-1-carbonyl)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]methyl]oxolan-3-yl]pyrazol-4-yl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 155309368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).