1-[4-[4-amino-7-methyl-5-(4-pyrimidin-2-yloxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one

C25H23N7O2 — CID 155306800

About 1-[4-[4-amino-7-methyl-5-(4-pyrimidin-2-yloxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one

1-[4-[4-amino-7-methyl-5-(4-pyrimidin-2-yloxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one (PubChem CID 155306800) has the molecular formula C25H23N7O2 and a molecular weight of 453.51 g/mol. Its IUPAC name is 1-[4-[4-amino-7-methyl-5-(4-pyrimidin-2-yloxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[4-amino-7-methyl-5-(4-pyrimidin-2-yloxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one
• PubChem CID: 155306800
• Molecular Formula: C25H23N7O2
• Molecular Weight: 453.51 g/mol
• Exact Mass: 453.19
• IUPAC Name: 1-[4-[4-amino-7-methyl-5-(4-pyrimidin-2-yloxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC=C(c2c(-c3ccc(Oc4ncccn4)cc3)c3c(N)ncnc3n2C)CC1
• InChI: InChI=1S/C25H23N7O2/c1-3-19(33)32-13-9-17(10-14-32)22-20(21-23(26)29-15-30-24(21)31(22)2)16-5-7-18(8-6-16)34-25-27-11-4-12-28-25/h3-9,11-12,15H,1,10,13-14H2,2H3,(H2,26,29,30)
• InChIKey: ADFWGVLRYQHXMC-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 112.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.51
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-amino-7-methyl-5-(4-pyrimidin-2-yloxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[4-amino-7-methyl-5-(4-pyrimidin-2-yloxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one (CID 155306800) is 1-[4-[4-amino-7-methyl-5-(4-pyrimidin-2-yloxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[4-amino-7-methyl-5-(4-pyrimidin-2-yloxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[4-amino-7-methyl-5-(4-pyrimidin-2-yloxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC=C(c2c(-c3ccc(Oc4ncccn4)cc3)c3c(N)ncnc3n2C)CC1.

What is the InChIKey of 1-[4-[4-amino-7-methyl-5-(4-pyrimidin-2-yloxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one?

The InChIKey is ADFWGVLRYQHXMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N7O2/c1-3-19(33)32-13-9-17(10-14-32)22-20(21-23(26)29-15-30-24(21)31(22)2)16-5-7-18(8-6-16)34-25-27-11-4-12-28-25/h3-9,11-12,15H,1,10,13-14H2,2H3,(H2,26,29,30).

What are the key properties of 1-[4-[4-amino-7-methyl-5-(4-pyrimidin-2-yloxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one?

1-[4-[4-amino-7-methyl-5-(4-pyrimidin-2-yloxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one has a molecular weight of 453.51 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-amino-7-methyl-5-(4-pyrimidin-2-yloxyphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 155306800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).