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

C26H30N6O2 — CID 155309376

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

1-[3-[4-amino-7-methyl-5-[4-(piperidine-1-carbonyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 155309376) has the molecular formula C26H30N6O2 and a molecular weight of 458.57 g/mol. Its IUPAC name is 1-[3-[4-amino-7-methyl-5-[4-(piperidine-1-carbonyl)phenyl]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-[4-(piperidine-1-carbonyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 155309376
• Molecular Formula: C26H30N6O2
• Molecular Weight: 458.57 g/mol
• Exact Mass: 458.24
• IUPAC Name: 1-[3-[4-amino-7-methyl-5-[4-(piperidine-1-carbonyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(c2c(-c3ccc(C(=O)N4CCCCC4)cc3)c3c(N)ncnc3n2C)C1
• InChI: InChI=1S/C26H30N6O2/c1-3-20(33)32-14-11-19(15-32)23-21(22-24(27)28-16-29-25(22)30(23)2)17-7-9-18(10-8-17)26(34)31-12-5-4-6-13-31/h3,7-10,16,19H,1,4-6,11-15H2,2H3,(H2,27,28,29)
• InChIKey: XWSRRZNWMONUCF-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 97.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.57
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-[4-(piperidine-1-carbonyl)phenyl]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-[4-(piperidine-1-carbonyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 155309376) is 1-[3-[4-amino-7-methyl-5-[4-(piperidine-1-carbonyl)phenyl]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-[4-(piperidine-1-carbonyl)phenyl]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-[4-(piperidine-1-carbonyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(c2c(-c3ccc(C(=O)N4CCCCC4)cc3)c3c(N)ncnc3n2C)C1.

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

The InChIKey is XWSRRZNWMONUCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O2/c1-3-20(33)32-14-11-19(15-32)23-21(22-24(27)28-16-29-25(22)30(23)2)17-7-9-18(10-8-17)26(34)31-12-5-4-6-13-31/h3,7-10,16,19H,1,4-6,11-15H2,2H3,(H2,27,28,29).

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

1-[3-[4-amino-7-methyl-5-[4-(piperidine-1-carbonyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 458.57 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-amino-7-methyl-5-[4-(piperidine-1-carbonyl)phenyl]pyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 155309376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).