1-[3-[4-amino-6-chloro-5-[4-(3-fluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one

C30H30ClFN6O2 — CID 123916940

About 1-[3-[4-amino-6-chloro-5-[4-(3-fluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one

1-[3-[4-amino-6-chloro-5-[4-(3-fluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one (PubChem CID 123916940) has the molecular formula C30H30ClFN6O2 and a molecular weight of 561.06 g/mol. Its IUPAC name is 1-[3-[4-amino-6-chloro-5-[4-(3-fluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[4-amino-6-chloro-5-[4-(3-fluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one
• PubChem CID: 123916940
• Molecular Formula: C30H30ClFN6O2
• Molecular Weight: 561.06 g/mol
• Exact Mass: 560.21
• IUPAC Name: 1-[3-[4-amino-6-chloro-5-[4-(3-fluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one
• SMILES: CN(CC=CC(=O)N1CCC(n2c(Cl)c(-c3ccc(Oc4cccc(F)c4)cc3)c3c(N)ncnc32)C1)C1CC1
• InChI: InChI=1S/C30H30ClFN6O2/c1-36(21-9-10-21)14-3-6-25(39)37-15-13-22(17-37)38-28(31)26(27-29(33)34-18-35-30(27)38)19-7-11-23(12-8-19)40-24-5-2-4-20(32)16-24/h2-8,11-12,16,18,21-22H,9-10,13-15,17H2,1H3,(H2,33,34,35)
• InChIKey: VSDRHSFHCYOVLX-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 89.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.06
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-6-chloro-5-[4-(3-fluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one?

The IUPAC name of 1-[3-[4-amino-6-chloro-5-[4-(3-fluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one (CID 123916940) is 1-[3-[4-amino-6-chloro-5-[4-(3-fluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one.

What is the SMILES notation for 1-[3-[4-amino-6-chloro-5-[4-(3-fluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one?

The canonical SMILES for 1-[3-[4-amino-6-chloro-5-[4-(3-fluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one is CN(CC=CC(=O)N1CCC(n2c(Cl)c(-c3ccc(Oc4cccc(F)c4)cc3)c3c(N)ncnc32)C1)C1CC1.

What is the InChIKey of 1-[3-[4-amino-6-chloro-5-[4-(3-fluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one?

The InChIKey is VSDRHSFHCYOVLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClFN6O2/c1-36(21-9-10-21)14-3-6-25(39)37-15-13-22(17-37)38-28(31)26(27-29(33)34-18-35-30(27)38)19-7-11-23(12-8-19)40-24-5-2-4-20(32)16-24/h2-8,11-12,16,18,21-22H,9-10,13-15,17H2,1H3,(H2,33,34,35).

What are the key properties of 1-[3-[4-amino-6-chloro-5-[4-(3-fluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one?

1-[3-[4-amino-6-chloro-5-[4-(3-fluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one has a molecular weight of 561.06 g/mol, XLogP of 5.69, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-amino-6-chloro-5-[4-(3-fluorophenoxy)phenyl]pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-[cyclopropyl(methyl)amino]but-2-en-1-one is sourced from PubChem (CID 123916940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).