1-[4-[3-[2-[4-amino-5-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]azetidin-1-yl]piperidin-1-yl]prop-2-en-1-one

C35H39N7O3 — CID 163376579

About 1-[4-[3-[2-[4-amino-5-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-propan-2-ylpyrrolo[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-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]azetidin-1-yl]piperidin-1-yl]prop-2-en-1-one (PubChem CID 163376579) has the molecular formula C35H39N7O3 and a molecular weight of 605.74 g/mol. Its IUPAC name is 1-[4-[3-[2-[4-amino-5-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-propan-2-ylpyrrolo[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-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]azetidin-1-yl]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 163376579
• Molecular Formula: C35H39N7O3
• Molecular Weight: 605.74 g/mol
• Exact Mass: 605.31
• IUPAC Name: 1-[4-[3-[2-[4-amino-5-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-propan-2-ylpyrrolo[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(Oc5cccc(C)n5)c(OC)c4)c4c(N)ncnc4n3C(C)C)C2)CC1
• InChI: InChI=1S/C35H39N7O3/c1-6-31(43)40-16-14-26(15-17-40)41-19-24(20-41)10-12-27-32(33-34(36)37-21-38-35(33)42(27)22(2)3)25-11-13-28(29(18-25)44-5)45-30-9-7-8-23(4)39-30/h6-9,11,13,18,21-22,24,26H,1,14-17,19-20H2,2-5H3,(H2,36,37,38)
• InChIKey: MRQSNZZLJIOUQI-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 111.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.74
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-propan-2-ylpyrrolo[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-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]azetidin-1-yl]piperidin-1-yl]prop-2-en-1-one (CID 163376579) is 1-[4-[3-[2-[4-amino-5-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-propan-2-ylpyrrolo[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-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-propan-2-ylpyrrolo[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-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-propan-2-ylpyrrolo[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(Oc5cccc(C)n5)c(OC)c4)c4c(N)ncnc4n3C(C)C)C2)CC1.

What is the InChIKey of 1-[4-[3-[2-[4-amino-5-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]azetidin-1-yl]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is MRQSNZZLJIOUQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39N7O3/c1-6-31(43)40-16-14-26(15-17-40)41-19-24(20-41)10-12-27-32(33-34(36)37-21-38-35(33)42(27)22(2)3)25-11-13-28(29(18-25)44-5)45-30-9-7-8-23(4)39-30/h6-9,11,13,18,21-22,24,26H,1,14-17,19-20H2,2-5H3,(H2,36,37,38).

What are the key properties of 1-[4-[3-[2-[4-amino-5-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-propan-2-ylpyrrolo[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-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]azetidin-1-yl]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 605.74 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-[2-[4-amino-5-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]azetidin-1-yl]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 163376579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).