6-(3,5-difluorophenyl)-3-methyl-7-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C21H16F2N6OS — CID 139538639

IUPAC6-(3,5-difluorophenyl)-3-methyl-7-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1csc2nc([C@H](C)Nc3ncnc4[nH]ccc34)c(-c3cc(F)cc(F)c3)c(=O)n12
InChIInChI=1S/C21H16F2N6OS/c1-10-8-31-21-28-17(11(2)27-19-15-3-4-24-18(15)25-9-26-19)16(20(30)29(10)21)12-5-13(22)7-14(23)6-12/h3-9,11H,1-2H3,(H2,24,25,26,27)/t11-/m0/s1
InChIKeyDCVXCQKFMZBHMC-NSHDSACASA-N
MW438.46 g/mol
LogP4.45
Rot. Bonds4

About 6-(3,5-difluorophenyl)-3-methyl-7-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

6-(3,5-difluorophenyl)-3-methyl-7-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 139538639) has the molecular formula C21H16F2N6OS and a molecular weight of 438.46 g/mol. Its IUPAC name is 6-(3,5-difluorophenyl)-3-methyl-7-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name6-(3,5-difluorophenyl)-3-methyl-7-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID139538639
Molecular FormulaC21H16F2N6OS
Molecular Weight438.46 g/mol
Exact Mass438.11
IUPAC Name6-(3,5-difluorophenyl)-3-methyl-7-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1csc2nc([C@H](C)Nc3ncnc4[nH]ccc34)c(-c3cc(F)cc(F)c3)c(=O)n12
InChIInChI=1S/C21H16F2N6OS/c1-10-8-31-21-28-17(11(2)27-19-15-3-4-24-18(15)25-9-26-19)16(20(30)29(10)21)12-5-13(22)7-14(23)6-12/h3-9,11H,1-2H3,(H2,24,25,26,27)/t11-/m0/s1
InChIKeyDCVXCQKFMZBHMC-NSHDSACASA-N
XLogP4.45
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.46
LogP ≤ 54.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-(3,5-difluorophenyl)-3-methyl-7-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one 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

6-(3-chloro-5-fluorophenyl)-3-methyl-7-[1-(7H-purin-6-ylamino)ethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 50996437
7-(1-aminoethyl)-6-(3-chloro-5-fluorophenyl)-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 58111450
6-(3-fluorophenyl)-7-[(1S)-1-hydrazinylethyl]-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 167431851
7-[1-[(2-amino-7H-purin-6-yl)amino]ethyl]-6-(3-chloro-5-fluorophenyl)-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one;2,2,2-trifluoroacetic acid
CID 66855796
7-(1-aminoethyl)-6-(3,4-difluorophenyl)-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 58111403
6-(3-chlorophenyl)-3-methyl-7-[1-(7H-purin-6-ylamino)ethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 50996436
6-(3-fluorophenyl)-7-[1-(7H-purin-6-ylamino)ethyl]-3-(trifluoromethyl)-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 66863154
7-[1-[(6-ethyl-5,8-dihydro-1,8-naphthyridin-4-yl)amino]ethyl]-6-(3-fluorophenyl)-3-methyl-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 123604114
tert-butyl-[(1S)-1-[6-(3-fluorophenyl)-3-methyl-5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl]ethyl]carbamic acid
CID 150361459
8-methyl-2-phenyl-3-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one;sulfane
CID 159553330
CID 158080179
CID 158080179
8-chloro-2-phenyl-3-[1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one
CID 123264128

Frequently Asked Questions

What is the IUPAC name of 6-(3,5-difluorophenyl)-3-methyl-7-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 6-(3,5-difluorophenyl)-3-methyl-7-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 139538639) is 6-(3,5-difluorophenyl)-3-methyl-7-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 6-(3,5-difluorophenyl)-3-methyl-7-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 6-(3,5-difluorophenyl)-3-methyl-7-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is Cc1csc2nc([C@H](C)Nc3ncnc4[nH]ccc34)c(-c3cc(F)cc(F)c3)c(=O)n12.
What is the InChIKey of 6-(3,5-difluorophenyl)-3-methyl-7-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is DCVXCQKFMZBHMC-NSHDSACASA-N. The full InChI is InChI=1S/C21H16F2N6OS/c1-10-8-31-21-28-17(11(2)27-19-15-3-4-24-18(15)25-9-26-19)16(20(30)29(10)21)12-5-13(22)7-14(23)6-12/h3-9,11H,1-2H3,(H2,24,25,26,27)/t11-/m0/s1.
What are the key properties of 6-(3,5-difluorophenyl)-3-methyl-7-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
6-(3,5-difluorophenyl)-3-methyl-7-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 438.46 g/mol, XLogP of 4.45, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-difluorophenyl)-3-methyl-7-[(1S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-ylamino)ethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 139538639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).