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

C22H22N8O — CID 155309043

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

1-[3-[4-amino-7-methyl-5-(1-pyridin-3-ylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 155309043) has the molecular formula C22H22N8O and a molecular weight of 414.47 g/mol. Its IUPAC name is 1-[3-[4-amino-7-methyl-5-(1-pyridin-3-ylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[4-amino-7-methyl-5-(1-pyridin-3-ylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 155309043
• Molecular Formula: C22H22N8O
• Molecular Weight: 414.47 g/mol
• Exact Mass: 414.19
• IUPAC Name: 1-[3-[4-amino-7-methyl-5-(1-pyridin-3-ylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(c2c(-c3cnn(-c4cccnc4)c3)c3c(N)ncnc3n2C)C1
• InChI: InChI=1S/C22H22N8O/c1-3-17(31)29-8-6-14(11-29)20-18(19-21(23)25-13-26-22(19)28(20)2)15-9-27-30(12-15)16-5-4-7-24-10-16/h3-5,7,9-10,12-14H,1,6,8,11H2,2H3,(H2,23,25,26)
• InChIKey: MQQRITURPXJYEP-UHFFFAOYSA-N
• XLogP: 2.30
• TPSA: 107.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.47
LogP ≤ 5	2.30
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-[3-[4-amino-7-methyl-5-(1-pyridin-3-ylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[4-amino-7-methyl-5-(1-pyridin-3-ylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 155309043) is 1-[3-[4-amino-7-methyl-5-(1-pyridin-3-ylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for 1-[3-[4-amino-7-methyl-5-(1-pyridin-3-ylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(c2c(-c3cnn(-c4cccnc4)c3)c3c(N)ncnc3n2C)C1.

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

The InChIKey is MQQRITURPXJYEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N8O/c1-3-17(31)29-8-6-14(11-29)20-18(19-21(23)25-13-26-22(19)28(20)2)15-9-27-30(12-15)16-5-4-7-24-10-16/h3-5,7,9-10,12-14H,1,6,8,11H2,2H3,(H2,23,25,26).

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

1-[3-[4-amino-7-methyl-5-(1-pyridin-3-ylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 414.47 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-amino-7-methyl-5-(1-pyridin-3-ylpyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 155309043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).