1-[4-amino-5-(4-methylphenyl)-7-[3-(prop-2-ynylamino)propyl]pyrrolo[2,3-d]pyrimidin-6-yl]-2-fluoroethanone

C21H22FN5O — CID 11987558

IUPAC1-[4-amino-5-(4-methylphenyl)-7-[3-(prop-2-ynylamino)propyl]pyrrolo[2,3-d]pyrimidin-6-yl]-2-fluoroethanone
SMILESC#CCNCCCn1c(C(=O)CF)c(-c2ccc(C)cc2)c2c(N)ncnc21
InChIInChI=1S/C21H22FN5O/c1-3-9-24-10-4-11-27-19(16(28)12-22)17(15-7-5-14(2)6-8-15)18-20(23)25-13-26-21(18)27/h1,5-8,13,24H,4,9-12H2,2H3,(H2,23,25,26)
InChIKeyWNRQVCDUXIVWMY-UHFFFAOYSA-N
MW379.44 g/mol
LogP2.75
Rot. Bonds8

About 1-[4-amino-5-(4-methylphenyl)-7-[3-(prop-2-ynylamino)propyl]pyrrolo[2,3-d]pyrimidin-6-yl]-2-fluoroethanone

1-[4-amino-5-(4-methylphenyl)-7-[3-(prop-2-ynylamino)propyl]pyrrolo[2,3-d]pyrimidin-6-yl]-2-fluoroethanone (PubChem CID 11987558) has the molecular formula C21H22FN5O and a molecular weight of 379.44 g/mol. Its IUPAC name is 1-[4-amino-5-(4-methylphenyl)-7-[3-(prop-2-ynylamino)propyl]pyrrolo[2,3-d]pyrimidin-6-yl]-2-fluoroethanone.

Molecular Properties

Compound Name1-[4-amino-5-(4-methylphenyl)-7-[3-(prop-2-ynylamino)propyl]pyrrolo[2,3-d]pyrimidin-6-yl]-2-fluoroethanone
PubChem CID11987558
Molecular FormulaC21H22FN5O
Molecular Weight379.44 g/mol
Exact Mass379.18
IUPAC Name1-[4-amino-5-(4-methylphenyl)-7-[3-(prop-2-ynylamino)propyl]pyrrolo[2,3-d]pyrimidin-6-yl]-2-fluoroethanone
SMILESC#CCNCCCn1c(C(=O)CF)c(-c2ccc(C)cc2)c2c(N)ncnc21
InChIInChI=1S/C21H22FN5O/c1-3-9-24-10-4-11-27-19(16(28)12-22)17(15-7-5-14(2)6-8-15)18-20(23)25-13-26-21(18)27/h1,5-8,13,24H,4,9-12H2,2H3,(H2,23,25,26)
InChIKeyWNRQVCDUXIVWMY-UHFFFAOYSA-N
XLogP2.75
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.44
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-5-(4-methylphenyl)-7-[3-(prop-2-ynylamino)propyl]pyrrolo[2,3-d]pyrimidin-6-yl]-2-fluoroethanone?
The IUPAC name of 1-[4-amino-5-(4-methylphenyl)-7-[3-(prop-2-ynylamino)propyl]pyrrolo[2,3-d]pyrimidin-6-yl]-2-fluoroethanone (CID 11987558) is 1-[4-amino-5-(4-methylphenyl)-7-[3-(prop-2-ynylamino)propyl]pyrrolo[2,3-d]pyrimidin-6-yl]-2-fluoroethanone.
What is the SMILES notation for 1-[4-amino-5-(4-methylphenyl)-7-[3-(prop-2-ynylamino)propyl]pyrrolo[2,3-d]pyrimidin-6-yl]-2-fluoroethanone?
The canonical SMILES for 1-[4-amino-5-(4-methylphenyl)-7-[3-(prop-2-ynylamino)propyl]pyrrolo[2,3-d]pyrimidin-6-yl]-2-fluoroethanone is C#CCNCCCn1c(C(=O)CF)c(-c2ccc(C)cc2)c2c(N)ncnc21.
What is the InChIKey of 1-[4-amino-5-(4-methylphenyl)-7-[3-(prop-2-ynylamino)propyl]pyrrolo[2,3-d]pyrimidin-6-yl]-2-fluoroethanone?
The InChIKey is WNRQVCDUXIVWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN5O/c1-3-9-24-10-4-11-27-19(16(28)12-22)17(15-7-5-14(2)6-8-15)18-20(23)25-13-26-21(18)27/h1,5-8,13,24H,4,9-12H2,2H3,(H2,23,25,26).
What are the key properties of 1-[4-amino-5-(4-methylphenyl)-7-[3-(prop-2-ynylamino)propyl]pyrrolo[2,3-d]pyrimidin-6-yl]-2-fluoroethanone?
1-[4-amino-5-(4-methylphenyl)-7-[3-(prop-2-ynylamino)propyl]pyrrolo[2,3-d]pyrimidin-6-yl]-2-fluoroethanone has a molecular weight of 379.44 g/mol, XLogP of 2.75, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-5-(4-methylphenyl)-7-[3-(prop-2-ynylamino)propyl]pyrrolo[2,3-d]pyrimidin-6-yl]-2-fluoroethanone is sourced from PubChem (CID 11987558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).