1-[3-[4-amino-5-[4-(cyclopentanecarbonyl)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one

C26H29N5O2 — CID 155309051

About 1-[3-[4-amino-5-[4-(cyclopentanecarbonyl)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one

1-[3-[4-amino-5-[4-(cyclopentanecarbonyl)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 155309051) has the molecular formula C26H29N5O2 and a molecular weight of 443.55 g/mol. Its IUPAC name is 1-[3-[4-amino-5-[4-(cyclopentanecarbonyl)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[4-amino-5-[4-(cyclopentanecarbonyl)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 155309051
• Molecular Formula: C26H29N5O2
• Molecular Weight: 443.55 g/mol
• Exact Mass: 443.23
• IUPAC Name: 1-[3-[4-amino-5-[4-(cyclopentanecarbonyl)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(c2c(-c3ccc(C(=O)C4CCCC4)cc3)c3c(N)ncnc3n2C)C1
• InChI: InChI=1S/C26H29N5O2/c1-3-20(32)31-13-12-19(14-31)23-21(22-25(27)28-15-29-26(22)30(23)2)16-8-10-18(11-9-16)24(33)17-6-4-5-7-17/h3,8-11,15,17,19H,1,4-7,12-14H2,2H3,(H2,27,28,29)
• InChIKey: SJMAWFUKJICVQP-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 94.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	443.55
LogP ≤ 5	4.09
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-5-[4-(cyclopentanecarbonyl)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[4-amino-5-[4-(cyclopentanecarbonyl)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one (CID 155309051) is 1-[3-[4-amino-5-[4-(cyclopentanecarbonyl)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for 1-[3-[4-amino-5-[4-(cyclopentanecarbonyl)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(c2c(-c3ccc(C(=O)C4CCCC4)cc3)c3c(N)ncnc3n2C)C1.

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

The InChIKey is SJMAWFUKJICVQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O2/c1-3-20(32)31-13-12-19(14-31)23-21(22-25(27)28-15-29-26(22)30(23)2)16-8-10-18(11-9-16)24(33)17-6-4-5-7-17/h3,8-11,15,17,19H,1,4-7,12-14H2,2H3,(H2,27,28,29).

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

1-[3-[4-amino-5-[4-(cyclopentanecarbonyl)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 443.55 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-amino-5-[4-(cyclopentanecarbonyl)phenyl]-7-methylpyrrolo[2,3-d]pyrimidin-6-yl]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 155309051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).