[4-[2-(3-chloro-4-methylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-fluorophenyl]-thiomorpholin-4-ylmethanediol

C24H23ClFN5O2S — CID 68990060

IUPAC[4-[2-(3-chloro-4-methylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-fluorophenyl]-thiomorpholin-4-ylmethanediol
SMILESCc1ccc(Nc2ncc3ccn(-c4ccc(C(O)(O)N5CCSCC5)c(F)c4)c3n2)cc1Cl
InChIInChI=1S/C24H23ClFN5O2S/c1-15-2-3-17(12-20(15)25)28-23-27-14-16-6-7-31(22(16)29-23)18-4-5-19(21(26)13-18)24(32,33)30-8-10-34-11-9-30/h2-7,12-14,32-33H,8-11H2,1H3,(H,27,28,29)
InChIKeyKBVUUNFMSIHAIN-UHFFFAOYSA-N
MW500.00 g/mol
LogP4.41
Rot. Bonds5

About [4-[2-(3-chloro-4-methylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-fluorophenyl]-thiomorpholin-4-ylmethanediol

[4-[2-(3-chloro-4-methylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-fluorophenyl]-thiomorpholin-4-ylmethanediol (PubChem CID 68990060) has the molecular formula C24H23ClFN5O2S and a molecular weight of 500.00 g/mol. Its IUPAC name is [4-[2-(3-chloro-4-methylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-fluorophenyl]-thiomorpholin-4-ylmethanediol.

Molecular Properties

Compound Name[4-[2-(3-chloro-4-methylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-fluorophenyl]-thiomorpholin-4-ylmethanediol
PubChem CID68990060
Molecular FormulaC24H23ClFN5O2S
Molecular Weight500.00 g/mol
Exact Mass499.12
IUPAC Name[4-[2-(3-chloro-4-methylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-fluorophenyl]-thiomorpholin-4-ylmethanediol
SMILESCc1ccc(Nc2ncc3ccn(-c4ccc(C(O)(O)N5CCSCC5)c(F)c4)c3n2)cc1Cl
InChIInChI=1S/C24H23ClFN5O2S/c1-15-2-3-17(12-20(15)25)28-23-27-14-16-6-7-31(22(16)29-23)18-4-5-19(21(26)13-18)24(32,33)30-8-10-34-11-9-30/h2-7,12-14,32-33H,8-11H2,1H3,(H,27,28,29)
InChIKeyKBVUUNFMSIHAIN-UHFFFAOYSA-N
XLogP4.41
TPSA86.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500500.00
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze [4-[2-(3-chloro-4-methylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-fluorophenyl]-thiomorpholin-4-ylmethanediol 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

[2-chloro-4-[2-(4-propan-2-yloxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-thiomorpholin-4-ylmethanediol
CID 68990368
4-[[7-[4-[dihydroxy(thiomorpholin-4-yl)methyl]-3,5-difluorophenyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzonitrile
CID 68990811
[4-[2-[[6-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-5-methyl-3-pyridinyl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]-2,6-difluorophenyl]-thiomorpholin-4-ylmethanediol
CID 67109835
N-[5-chloro-6-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-pyridinyl]-7-[3,5-difluoro-4-(thiomorpholin-4-ylmethyl)phenyl]pyrrolo[2,3-d]pyrimidin-2-amine
CID 143843251
N-(4-fluoro-3-methylphenyl)-7-(3-fluorophenyl)pyrrolo[2,3-d]pyrimidin-2-amine
CID 141245795
N-[3-[(4-cyclopropylpiperazin-1-yl)methyl]-4-methylphenyl]-7-(3-fluoro-4-morpholin-4-ylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine
CID 174610880
N-(3-methoxy-4-methylphenyl)-7-phenylpyrrolo[2,3-d]pyrimidin-2-amine
CID 141245788
[4-[2-[3-[(3,5-dimethylpiperazin-1-yl)methyl]-4-methylanilino]pyrrolo[2,3-d]pyrimidin-7-yl]-2-fluorophenyl]-morpholin-4-ylmethanone
CID 67109851
7-(4-amino-3,5-difluorophenyl)-N-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]pyrrolo[2,3-d]pyrimidin-2-amine
CID 89160292
1-[4-[[7-[3-(tert-butylsulfonylamino)-4-fluorophenyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-fluorophenyl]piperidine-4-carboxylic acid
CID 153465768
N-(3-chloro-4-methylphenyl)-4-pyrrol-1-yl-1,3,5-triazin-2-amine
CID 2730432
2-(3-chloro-4-methylanilino)pyrimidine-5-carboxylic acid
CID 82303474

Frequently Asked Questions

What is the IUPAC name of [4-[2-(3-chloro-4-methylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-fluorophenyl]-thiomorpholin-4-ylmethanediol?
The IUPAC name of [4-[2-(3-chloro-4-methylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-fluorophenyl]-thiomorpholin-4-ylmethanediol (CID 68990060) is [4-[2-(3-chloro-4-methylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-fluorophenyl]-thiomorpholin-4-ylmethanediol.
What is the SMILES notation for [4-[2-(3-chloro-4-methylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-fluorophenyl]-thiomorpholin-4-ylmethanediol?
The canonical SMILES for [4-[2-(3-chloro-4-methylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-fluorophenyl]-thiomorpholin-4-ylmethanediol is Cc1ccc(Nc2ncc3ccn(-c4ccc(C(O)(O)N5CCSCC5)c(F)c4)c3n2)cc1Cl.
What is the InChIKey of [4-[2-(3-chloro-4-methylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-fluorophenyl]-thiomorpholin-4-ylmethanediol?
The InChIKey is KBVUUNFMSIHAIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFN5O2S/c1-15-2-3-17(12-20(15)25)28-23-27-14-16-6-7-31(22(16)29-23)18-4-5-19(21(26)13-18)24(32,33)30-8-10-34-11-9-30/h2-7,12-14,32-33H,8-11H2,1H3,(H,27,28,29).
What are the key properties of [4-[2-(3-chloro-4-methylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-fluorophenyl]-thiomorpholin-4-ylmethanediol?
[4-[2-(3-chloro-4-methylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-fluorophenyl]-thiomorpholin-4-ylmethanediol has a molecular weight of 500.00 g/mol, XLogP of 4.41, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(3-chloro-4-methylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-fluorophenyl]-thiomorpholin-4-ylmethanediol is sourced from PubChem (CID 68990060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).