1-[4-amino-7-(3-aminopropyl)-5-(4-methylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-6-yl]-2-fluoroethanone

C18H22FN5O — CID 89152168

IUPAC1-[4-amino-7-(3-aminopropyl)-5-(4-methylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-6-yl]-2-fluoroethanone
SMILESCc1ccc(C2c3c(N)ncnc3N(CCCN)C2C(=O)CF)cc1
InChIInChI=1S/C18H22FN5O/c1-11-3-5-12(6-4-11)14-15-17(21)22-10-23-18(15)24(8-2-7-20)16(14)13(25)9-19/h3-6,10,14,16H,2,7-9,20H2,1H3,(H2,21,22,23)
InChIKeyYUIODDVFWLPEME-UHFFFAOYSA-N
MW343.41 g/mol
LogP1.58
Rot. Bonds6

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

1-[4-amino-7-(3-aminopropyl)-5-(4-methylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-6-yl]-2-fluoroethanone (PubChem CID 89152168) has the molecular formula C18H22FN5O and a molecular weight of 343.41 g/mol. Its IUPAC name is 1-[4-amino-7-(3-aminopropyl)-5-(4-methylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-6-yl]-2-fluoroethanone.

Molecular Properties

Compound Name1-[4-amino-7-(3-aminopropyl)-5-(4-methylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-6-yl]-2-fluoroethanone
PubChem CID89152168
Molecular FormulaC18H22FN5O
Molecular Weight343.41 g/mol
Exact Mass343.18
IUPAC Name1-[4-amino-7-(3-aminopropyl)-5-(4-methylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-6-yl]-2-fluoroethanone
SMILESCc1ccc(C2c3c(N)ncnc3N(CCCN)C2C(=O)CF)cc1
InChIInChI=1S/C18H22FN5O/c1-11-3-5-12(6-4-11)14-15-17(21)22-10-23-18(15)24(8-2-7-20)16(14)13(25)9-19/h3-6,10,14,16H,2,7-9,20H2,1H3,(H2,21,22,23)
InChIKeyYUIODDVFWLPEME-UHFFFAOYSA-N
XLogP1.58
TPSA98.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.41
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-1-oxo-3-[4-(pyrimidin-5-yl)phenyl]butan-2-aminium; 2,2,2-trifluoroacetate
CID 91895816
2-(3-(4-amino-6-(2-fluoroacetyl)-5-p-tolyl-7H-pyrrolo[2,3-d]pyrimidin-7-yl)propylamino)acetonitrile
CID 49864404
(2S,4R)-4-fluoro-N-[(S)-phenyl-(4-propan-2-ylphenyl)methyl]-1-(3-pyrimidin-5-ylpropanoyl)pyrrolidine-2-carboxamide
CID 165139178
1-[(4-pyrimidin-5-ylphenyl)methyl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 134801553
N-(2,2-difluoroethyl)-1-[(4-pyrimidin-5-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 134801680
(3R)-3-(6-aminopurin-9-yl)-5-[4-(trifluoromethyl)phenyl]pentan-2-one
CID 145965303
1-[4-Amino-7-[3-(2-propyn-1-ylamino)propyl]-5-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]-2-fluoroethanone
CID 11987558
N-propan-2-yl-1-[(4-pyrimidin-5-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 134800726
N-butan-2-yl-1-[(4-pyrimidin-5-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 134797577
N-(2-methylpropyl)-1-[(4-pyrimidin-5-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 134798951
N-methyl-1-[(4-pyrimidin-5-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 134799284
4-amino-1-(6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]piperidine-4-carboxamide
CID 68060775

Frequently Asked Questions

What is the IUPAC name of 1-[4-amino-7-(3-aminopropyl)-5-(4-methylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-6-yl]-2-fluoroethanone?
The IUPAC name of 1-[4-amino-7-(3-aminopropyl)-5-(4-methylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-6-yl]-2-fluoroethanone (CID 89152168) is 1-[4-amino-7-(3-aminopropyl)-5-(4-methylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-6-yl]-2-fluoroethanone.
What is the SMILES notation for 1-[4-amino-7-(3-aminopropyl)-5-(4-methylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-6-yl]-2-fluoroethanone?
The canonical SMILES for 1-[4-amino-7-(3-aminopropyl)-5-(4-methylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-6-yl]-2-fluoroethanone is Cc1ccc(C2c3c(N)ncnc3N(CCCN)C2C(=O)CF)cc1.
What is the InChIKey of 1-[4-amino-7-(3-aminopropyl)-5-(4-methylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-6-yl]-2-fluoroethanone?
The InChIKey is YUIODDVFWLPEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN5O/c1-11-3-5-12(6-4-11)14-15-17(21)22-10-23-18(15)24(8-2-7-20)16(14)13(25)9-19/h3-6,10,14,16H,2,7-9,20H2,1H3,(H2,21,22,23).
What are the key properties of 1-[4-amino-7-(3-aminopropyl)-5-(4-methylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-6-yl]-2-fluoroethanone?
1-[4-amino-7-(3-aminopropyl)-5-(4-methylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-6-yl]-2-fluoroethanone has a molecular weight of 343.41 g/mol, XLogP of 1.58, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-amino-7-(3-aminopropyl)-5-(4-methylphenyl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-6-yl]-2-fluoroethanone is sourced from PubChem (CID 89152168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).