N-[4-[2-[4-amino-5-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-(oxolan-3-yl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]cyclohexyl]prop-2-enamide

C34H36N6O4 — CID 163376360

About N-[4-[2-[4-amino-5-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-(oxolan-3-yl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]cyclohexyl]prop-2-enamide

N-[4-[2-[4-amino-5-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-(oxolan-3-yl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]cyclohexyl]prop-2-enamide (PubChem CID 163376360) has the molecular formula C34H36N6O4 and a molecular weight of 592.70 g/mol. Its IUPAC name is N-[4-[2-[4-amino-5-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-(oxolan-3-yl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]cyclohexyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[2-[4-amino-5-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-(oxolan-3-yl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]cyclohexyl]prop-2-enamide
• PubChem CID: 163376360
• Molecular Formula: C34H36N6O4
• Molecular Weight: 592.70 g/mol
• Exact Mass: 592.28
• IUPAC Name: N-[4-[2-[4-amino-5-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-(oxolan-3-yl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]cyclohexyl]prop-2-enamide
• SMILES: C=CC(=O)NC1CCC(C#Cc2c(-c3ccc(Oc4cccc(C)n4)c(OC)c3)c3c(N)ncnc3n2C2CCOC2)CC1
• InChI: InChI=1S/C34H36N6O4/c1-4-29(41)39-24-12-8-22(9-13-24)10-14-26-31(32-33(35)36-20-37-34(32)40(26)25-16-17-43-19-25)23-11-15-27(28(18-23)42-3)44-30-7-5-6-21(2)38-30/h4-7,11,15,18,20,22,24-25H,1,8-9,12-13,16-17,19H2,2-3H3,(H,39,41)(H2,35,36,37)
• InChIKey: OCOKSVCBFRJDMZ-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 126.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.70
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	2
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 N-[4-[2-[4-amino-5-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-(oxolan-3-yl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]cyclohexyl]prop-2-enamide?

The IUPAC name of N-[4-[2-[4-amino-5-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-(oxolan-3-yl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]cyclohexyl]prop-2-enamide (CID 163376360) is N-[4-[2-[4-amino-5-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-(oxolan-3-yl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]cyclohexyl]prop-2-enamide.

What is the SMILES notation for N-[4-[2-[4-amino-5-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-(oxolan-3-yl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]cyclohexyl]prop-2-enamide?

The canonical SMILES for N-[4-[2-[4-amino-5-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-(oxolan-3-yl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]cyclohexyl]prop-2-enamide is C=CC(=O)NC1CCC(C#Cc2c(-c3ccc(Oc4cccc(C)n4)c(OC)c3)c3c(N)ncnc3n2C2CCOC2)CC1.

What is the InChIKey of N-[4-[2-[4-amino-5-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-(oxolan-3-yl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]cyclohexyl]prop-2-enamide?

The InChIKey is OCOKSVCBFRJDMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N6O4/c1-4-29(41)39-24-12-8-22(9-13-24)10-14-26-31(32-33(35)36-20-37-34(32)40(26)25-16-17-43-19-25)23-11-15-27(28(18-23)42-3)44-30-7-5-6-21(2)38-30/h4-7,11,15,18,20,22,24-25H,1,8-9,12-13,16-17,19H2,2-3H3,(H,39,41)(H2,35,36,37).

What are the key properties of N-[4-[2-[4-amino-5-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-(oxolan-3-yl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]cyclohexyl]prop-2-enamide?

N-[4-[2-[4-amino-5-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-(oxolan-3-yl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]cyclohexyl]prop-2-enamide has a molecular weight of 592.70 g/mol, XLogP of 5.36, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-[4-amino-5-[3-methoxy-4-[(6-methyl-2-pyridinyl)oxy]phenyl]-7-(oxolan-3-yl)pyrrolo[2,3-d]pyrimidin-6-yl]ethynyl]cyclohexyl]prop-2-enamide is sourced from PubChem (CID 163376360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).