1-[4-[3-[2-[4-amino-5-[4-chloro-3-(fluoromethyl)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]azetidin-1-yl]piperidin-1-yl]prop-2-en-1-one

C27H28ClFN6O — CID 163376186

About 1-[4-[3-[2-[4-amino-5-[4-chloro-3-(fluoromethyl)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]azetidin-1-yl]piperidin-1-yl]prop-2-en-1-one

1-[4-[3-[2-[4-amino-5-[4-chloro-3-(fluoromethyl)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]azetidin-1-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 163376186) has the molecular formula C27H28ClFN6O and a molecular weight of 507.01 g/mol. Its IUPAC name is 1-[4-[3-[2-[4-amino-5-[4-chloro-3-(fluoromethyl)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]azetidin-1-yl]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[3-[2-[4-amino-5-[4-chloro-3-(fluoromethyl)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]azetidin-1-yl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 163376186
• Molecular Formula: C27H28ClFN6O
• Molecular Weight: 507.01 g/mol
• Exact Mass: 506.20
• IUPAC Name: 1-[4-[3-[2-[4-amino-5-[4-chloro-3-(fluoromethyl)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]azetidin-1-yl]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(N2CC(C#Cc3c(-c4ccc(Cl)c(CF)c4)c4c(N)ncnc4n3C)C2)CC1
• InChI: InChI=1S/C27H28ClFN6O/c1-3-23(36)34-10-8-20(9-11-34)35-14-17(15-35)4-7-22-24(18-5-6-21(28)19(12-18)13-29)25-26(30)31-16-32-27(25)33(22)2/h3,5-6,12,16-17,20H,1,8-11,13-15H2,2H3,(H2,30,31,32)
• InChIKey: QAMFCECTJSKMGE-UHFFFAOYSA-N
• XLogP: 3.80
• TPSA: 80.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.01
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-[2-[4-amino-5-[4-chloro-3-(fluoromethyl)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]azetidin-1-yl]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[3-[2-[4-amino-5-[4-chloro-3-(fluoromethyl)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]azetidin-1-yl]piperidin-1-yl]prop-2-en-1-one (CID 163376186) is 1-[4-[3-[2-[4-amino-5-[4-chloro-3-(fluoromethyl)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]azetidin-1-yl]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[3-[2-[4-amino-5-[4-chloro-3-(fluoromethyl)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]azetidin-1-yl]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[3-[2-[4-amino-5-[4-chloro-3-(fluoromethyl)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]azetidin-1-yl]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(N2CC(C#Cc3c(-c4ccc(Cl)c(CF)c4)c4c(N)ncnc4n3C)C2)CC1.

What is the InChIKey of 1-[4-[3-[2-[4-amino-5-[4-chloro-3-(fluoromethyl)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]azetidin-1-yl]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is QAMFCECTJSKMGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClFN6O/c1-3-23(36)34-10-8-20(9-11-34)35-14-17(15-35)4-7-22-24(18-5-6-21(28)19(12-18)13-29)25-26(30)31-16-32-27(25)33(22)2/h3,5-6,12,16-17,20H,1,8-11,13-15H2,2H3,(H2,30,31,32).

What are the key properties of 1-[4-[3-[2-[4-amino-5-[4-chloro-3-(fluoromethyl)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]azetidin-1-yl]piperidin-1-yl]prop-2-en-1-one?

1-[4-[3-[2-[4-amino-5-[4-chloro-3-(fluoromethyl)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]azetidin-1-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 507.01 g/mol, XLogP of 3.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-[2-[4-amino-5-[4-chloro-3-(fluoromethyl)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]azetidin-1-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 163376186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).