1-[(3R)-3-[4-amino-5-(4-chlorophenyl)-6-fluoropyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-5-(4-chlorophenyl)-6-methoxypyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-5-(4-chlorophenyl)-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one

C59H57Cl3FN15O4 — CID 159624687

About 1-[(3R)-3-[4-amino-5-(4-chlorophenyl)-6-fluoropyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-5-(4-chlorophenyl)-6-methoxypyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-5-(4-chlorophenyl)-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one

1-[(3R)-3-[4-amino-5-(4-chlorophenyl)-6-fluoropyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-5-(4-chlorophenyl)-6-methoxypyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-5-(4-chlorophenyl)-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 159624687) has the molecular formula C59H57Cl3FN15O4 and a molecular weight of 1165.56 g/mol. Its IUPAC name is 1-[(3R)-3-[4-amino-5-(4-chlorophenyl)-6-fluoropyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-5-(4-chlorophenyl)-6-methoxypyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-5-(4-chlorophenyl)-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[(3R)-3-[4-amino-5-(4-chlorophenyl)-6-fluoropyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-5-(4-chlorophenyl)-6-methoxypyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-5-(4-chlorophenyl)-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 159624687
• Molecular Formula: C59H57Cl3FN15O4
• Molecular Weight: 1165.56 g/mol
• Exact Mass: 1163.38
• IUPAC Name: 1-[(3R)-3-[4-amino-5-(4-chlorophenyl)-6-fluoropyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-5-(4-chlorophenyl)-6-methoxypyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-5-(4-chlorophenyl)-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC[C@@H](n2c(C)c(-c3ccc(Cl)cc3)c3c(N)ncnc32)C1.C=CC(=O)N1CC[C@@H](n2c(F)c(-c3ccc(Cl)cc3)c3c(N)ncnc32)C1.C=CC(=O)N1CC[C@@H](n2c(OC)c(-c3ccc(Cl)cc3)c3c(N)ncnc32)C1
• InChI: InChI=1S/C20H20ClN5O2.C20H20ClN5O.C19H17ClFN5O/c1-3-15(27)25-9-8-14(10-25)26-19-17(18(22)23-11-24-19)16(20(26)28-2)12-4-6-13(21)7-5-12;1-3-16(27)25-9-8-15(10-25)26-12(2)17(13-4-6-14(21)7-5-13)18-19(22)23-11-24-20(18)26;1-2-14(27)25-8-7-13(9-25)26-17(21)15(11-3-5-12(20)6-4-11)16-18(22)23-10-24-19(16)26/h3-7,11,14H,1,8-10H2,2H3,(H2,22,23,24);3-7,11,15H,1,8-10H2,2H3,(H2,22,23,24);2-6,10,13H,1,7-9H2,(H2,22,23,24)/t14-;15-;13-/m111/s1
• InChIKey: MOIJMDWDHAYULP-OCUSXFTJSA-N
• XLogP: 10.34
• TPSA: 240.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1165.56
LogP ≤ 5	10.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-[4-amino-5-(4-chlorophenyl)-6-fluoropyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-5-(4-chlorophenyl)-6-methoxypyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-5-(4-chlorophenyl)-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[(3R)-3-[4-amino-5-(4-chlorophenyl)-6-fluoropyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-5-(4-chlorophenyl)-6-methoxypyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-5-(4-chlorophenyl)-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 159624687) is 1-[(3R)-3-[4-amino-5-(4-chlorophenyl)-6-fluoropyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-5-(4-chlorophenyl)-6-methoxypyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-5-(4-chlorophenyl)-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[(3R)-3-[4-amino-5-(4-chlorophenyl)-6-fluoropyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-5-(4-chlorophenyl)-6-methoxypyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-5-(4-chlorophenyl)-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[(3R)-3-[4-amino-5-(4-chlorophenyl)-6-fluoropyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-5-(4-chlorophenyl)-6-methoxypyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-5-(4-chlorophenyl)-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC[C@@H](n2c(C)c(-c3ccc(Cl)cc3)c3c(N)ncnc32)C1.C=CC(=O)N1CC[C@@H](n2c(F)c(-c3ccc(Cl)cc3)c3c(N)ncnc32)C1.C=CC(=O)N1CC[C@@H](n2c(OC)c(-c3ccc(Cl)cc3)c3c(N)ncnc32)C1.

What is the InChIKey of 1-[(3R)-3-[4-amino-5-(4-chlorophenyl)-6-fluoropyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-5-(4-chlorophenyl)-6-methoxypyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-5-(4-chlorophenyl)-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The InChIKey is MOIJMDWDHAYULP-OCUSXFTJSA-N. The full InChI is InChI=1S/C20H20ClN5O2.C20H20ClN5O.C19H17ClFN5O/c1-3-15(27)25-9-8-14(10-25)26-19-17(18(22)23-11-24-19)16(20(26)28-2)12-4-6-13(21)7-5-12;1-3-16(27)25-9-8-15(10-25)26-12(2)17(13-4-6-14(21)7-5-13)18-19(22)23-11-24-20(18)26;1-2-14(27)25-8-7-13(9-25)26-17(21)15(11-3-5-12(20)6-4-11)16-18(22)23-10-24-19(16)26/h3-7,11,14H,1,8-10H2,2H3,(H2,22,23,24);3-7,11,15H,1,8-10H2,2H3,(H2,22,23,24);2-6,10,13H,1,7-9H2,(H2,22,23,24)/t14-;15-;13-/m111/s1.

What are the key properties of 1-[(3R)-3-[4-amino-5-(4-chlorophenyl)-6-fluoropyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-5-(4-chlorophenyl)-6-methoxypyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-5-(4-chlorophenyl)-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one?

1-[(3R)-3-[4-amino-5-(4-chlorophenyl)-6-fluoropyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-5-(4-chlorophenyl)-6-methoxypyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-5-(4-chlorophenyl)-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 1165.56 g/mol, XLogP of 10.34, 10 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-3-[4-amino-5-(4-chlorophenyl)-6-fluoropyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-5-(4-chlorophenyl)-6-methoxypyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one;1-[(3R)-3-[4-amino-5-(4-chlorophenyl)-6-methylpyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 159624687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).