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

C21H26FN5O — CID 143432339

IUPAC1-[4-amino-5-(4-methylphenyl)-7-[3-(propylamino)propyl]pyrrolo[2,3-d]pyrimidin-6-yl]-2-fluoroethanone
SMILESCCCNCCCn1c(C(=O)CF)c(-c2ccc(C)cc2)c2c(N)ncnc21
InChIInChI=1S/C21H26FN5O/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/h5-8,13,24H,3-4,9-12H2,1-2H3,(H2,23,25,26)
InChIKeyYTWZAFDMWUITOO-UHFFFAOYSA-N
MW383.47 g/mol
LogP3.53
Rot. Bonds9

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

1-[4-amino-5-(4-methylphenyl)-7-[3-(propylamino)propyl]pyrrolo[2,3-d]pyrimidin-6-yl]-2-fluoroethanone (PubChem CID 143432339) has the molecular formula C21H26FN5O and a molecular weight of 383.47 g/mol. Its IUPAC name is 1-[4-amino-5-(4-methylphenyl)-7-[3-(propylamino)propyl]pyrrolo[2,3-d]pyrimidin-6-yl]-2-fluoroethanone.

Molecular Properties

Compound Name1-[4-amino-5-(4-methylphenyl)-7-[3-(propylamino)propyl]pyrrolo[2,3-d]pyrimidin-6-yl]-2-fluoroethanone
PubChem CID143432339
Molecular FormulaC21H26FN5O
Molecular Weight383.47 g/mol
Exact Mass383.21
IUPAC Name1-[4-amino-5-(4-methylphenyl)-7-[3-(propylamino)propyl]pyrrolo[2,3-d]pyrimidin-6-yl]-2-fluoroethanone
SMILESCCCNCCCn1c(C(=O)CF)c(-c2ccc(C)cc2)c2c(N)ncnc21
InChIInChI=1S/C21H26FN5O/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/h5-8,13,24H,3-4,9-12H2,1-2H3,(H2,23,25,26)
InChIKeyYTWZAFDMWUITOO-UHFFFAOYSA-N
XLogP3.53
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[4-amino-5-(4-methylphenyl)-7-[3-(propylamino)propyl]pyrrolo[2,3-d]pyrimidin-6-yl]-2-fluoroethanone with MolForge

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Related Compounds

4-amino-7-butyl-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidine-6-carbaldehyde
CID 89403379
4-amino-7-(3-methoxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidine-6-carbaldehyde
CID 88894388
(Z)-1-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-6-hydroxy-2-isocyanohex-1-en-3-one
CID 159424336
(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]prop-2-enenitrile
CID 67204439
tert-butyl 3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyanoprop-2-enoate
CID 67205142
4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidine-6-carbaldehyde;tert-butyl N-[7-butyl-6-formyl-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 160662831
(E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-(3-hydroxyazetidine-1-carbonyl)prop-2-enenitrile
CID 52939146
(E)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyano-N-(2-hydroxyethyl)-N-methylprop-2-enamide
CID 52939502
bis((Z)-4-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-isocyanobut-3-en-2-one);(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyano-N-propan-2-ylprop-2-enamide;(Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyano-1-pyrrolidin-1-ylprop-2-en-1-one
CID 161493401
3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-3-(2-hydroxyethylsulfanyl)-2-isocyano-N-propan-2-ylpropanamide
CID 123684275
tert-butyl (2S,3S)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-cyano-3-sulfanylpropanoate
CID 56932130
(Z)-4-[4-amino-5-(4-methylphenyl)-7H-cyclopenta[d]pyrimidin-6-yl]-3-isocyanobut-3-en-2-one;tert-butyl (Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanoprop-2-enoate;methyl (Z)-3-[4-amino-7-(3-hydroxypropyl)-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-6-yl]-2-isocyanoprop-2-enoate;methyl (Z)-3-[4-amino-5-(4-methylphenyl)-7H-cyclopenta[d]pyrimidin-6-yl]-2-isocyanoprop-2-enoate
CID 161446081

Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-5-(4-methylphenyl)-7-[3-(propylamino)propyl]pyrrolo[2,3-d]pyrimidin-6-yl]-2-fluoroethanone?
The IUPAC name of 1-[4-amino-5-(4-methylphenyl)-7-[3-(propylamino)propyl]pyrrolo[2,3-d]pyrimidin-6-yl]-2-fluoroethanone (CID 143432339) is 1-[4-amino-5-(4-methylphenyl)-7-[3-(propylamino)propyl]pyrrolo[2,3-d]pyrimidin-6-yl]-2-fluoroethanone.
What is the SMILES notation for 1-[4-amino-5-(4-methylphenyl)-7-[3-(propylamino)propyl]pyrrolo[2,3-d]pyrimidin-6-yl]-2-fluoroethanone?
The canonical SMILES for 1-[4-amino-5-(4-methylphenyl)-7-[3-(propylamino)propyl]pyrrolo[2,3-d]pyrimidin-6-yl]-2-fluoroethanone is CCCNCCCn1c(C(=O)CF)c(-c2ccc(C)cc2)c2c(N)ncnc21.
What is the InChIKey of 1-[4-amino-5-(4-methylphenyl)-7-[3-(propylamino)propyl]pyrrolo[2,3-d]pyrimidin-6-yl]-2-fluoroethanone?
The InChIKey is YTWZAFDMWUITOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN5O/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/h5-8,13,24H,3-4,9-12H2,1-2H3,(H2,23,25,26).
What are the key properties of 1-[4-amino-5-(4-methylphenyl)-7-[3-(propylamino)propyl]pyrrolo[2,3-d]pyrimidin-6-yl]-2-fluoroethanone?
1-[4-amino-5-(4-methylphenyl)-7-[3-(propylamino)propyl]pyrrolo[2,3-d]pyrimidin-6-yl]-2-fluoroethanone has a molecular weight of 383.47 g/mol, XLogP of 3.53, 9 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-(propylamino)propyl]pyrrolo[2,3-d]pyrimidin-6-yl]-2-fluoroethanone is sourced from PubChem (CID 143432339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).