[2-chloro-4-[2-(4-propan-2-yloxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-thiomorpholin-4-ylmethanediol

C26H28ClN5O3S — CID 68990368

IUPAC[2-chloro-4-[2-(4-propan-2-yloxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-thiomorpholin-4-ylmethanediol
SMILESCC(C)Oc1ccc(Nc2ncc3ccn(-c4ccc(C(O)(O)N5CCSCC5)c(Cl)c4)c3n2)cc1
InChIInChI=1S/C26H28ClN5O3S/c1-17(2)35-21-6-3-19(4-7-21)29-25-28-16-18-9-10-32(24(18)30-25)20-5-8-22(23(27)15-20)26(33,34)31-11-13-36-14-12-31/h3-10,15-17,33-34H,11-14H2,1-2H3,(H,28,29,30)
InChIKeyVVOWSWOYAQULEE-UHFFFAOYSA-N
MW526.06 g/mol
LogP4.75
Rot. Bonds7

About [2-chloro-4-[2-(4-propan-2-yloxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-thiomorpholin-4-ylmethanediol

[2-chloro-4-[2-(4-propan-2-yloxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-thiomorpholin-4-ylmethanediol (PubChem CID 68990368) has the molecular formula C26H28ClN5O3S and a molecular weight of 526.06 g/mol. Its IUPAC name is [2-chloro-4-[2-(4-propan-2-yloxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-thiomorpholin-4-ylmethanediol.

Molecular Properties

Compound Name[2-chloro-4-[2-(4-propan-2-yloxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-thiomorpholin-4-ylmethanediol
PubChem CID68990368
Molecular FormulaC26H28ClN5O3S
Molecular Weight526.06 g/mol
Exact Mass525.16
IUPAC Name[2-chloro-4-[2-(4-propan-2-yloxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-thiomorpholin-4-ylmethanediol
SMILESCC(C)Oc1ccc(Nc2ncc3ccn(-c4ccc(C(O)(O)N5CCSCC5)c(Cl)c4)c3n2)cc1
InChIInChI=1S/C26H28ClN5O3S/c1-17(2)35-21-6-3-19(4-7-21)29-25-28-16-18-9-10-32(24(18)30-25)20-5-8-22(23(27)15-20)26(33,34)31-11-13-36-14-12-31/h3-10,15-17,33-34H,11-14H2,1-2H3,(H,28,29,30)
InChIKeyVVOWSWOYAQULEE-UHFFFAOYSA-N
XLogP4.75
TPSA95.67 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.06
LogP ≤ 54.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [2-chloro-4-[2-(4-propan-2-yloxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-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

[4-[2-(3-chloro-4-methylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-fluorophenyl]-thiomorpholin-4-ylmethanediol
CID 68990060
4-[[7-[4-[dihydroxy(thiomorpholin-4-yl)methyl]-3,5-difluorophenyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]benzonitrile
CID 68990811
7-(2-fluorophenyl)-N-(4-propan-2-yloxyphenyl)pyrrolo[2,3-d]pyrimidin-2-amine
CID 141245796
[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-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propane-2-sulfonamide
CID 153465858
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-(3-chloro-4-methylphenyl)-2-(4-propan-2-yloxyanilino)pyrimidine-5-carboxamide
CID 109269153
2-amino-5-[2-(3,4,5-trimethoxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]benzoic acid
CID 11293467
2-N,4-N-bis(4-propan-2-yloxyphenyl)pyrimidine-2,4-diamine
CID 112905183
N-[3-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]prop-2-enamide
CID 122475454
2-methyl-N-[3-[2-(4-piperazin-1-ylanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]propane-2-sulfonamide
CID 153465767
4-N-(2,3-dichlorophenyl)-2-N-(4-propan-2-yloxyphenyl)pyrimidine-2,4-diamine
CID 112905254

Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-[2-(4-propan-2-yloxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-thiomorpholin-4-ylmethanediol?
The IUPAC name of [2-chloro-4-[2-(4-propan-2-yloxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-thiomorpholin-4-ylmethanediol (CID 68990368) is [2-chloro-4-[2-(4-propan-2-yloxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-thiomorpholin-4-ylmethanediol.
What is the SMILES notation for [2-chloro-4-[2-(4-propan-2-yloxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-thiomorpholin-4-ylmethanediol?
The canonical SMILES for [2-chloro-4-[2-(4-propan-2-yloxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-thiomorpholin-4-ylmethanediol is CC(C)Oc1ccc(Nc2ncc3ccn(-c4ccc(C(O)(O)N5CCSCC5)c(Cl)c4)c3n2)cc1.
What is the InChIKey of [2-chloro-4-[2-(4-propan-2-yloxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-thiomorpholin-4-ylmethanediol?
The InChIKey is VVOWSWOYAQULEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN5O3S/c1-17(2)35-21-6-3-19(4-7-21)29-25-28-16-18-9-10-32(24(18)30-25)20-5-8-22(23(27)15-20)26(33,34)31-11-13-36-14-12-31/h3-10,15-17,33-34H,11-14H2,1-2H3,(H,28,29,30).
What are the key properties of [2-chloro-4-[2-(4-propan-2-yloxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-thiomorpholin-4-ylmethanediol?
[2-chloro-4-[2-(4-propan-2-yloxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-thiomorpholin-4-ylmethanediol has a molecular weight of 526.06 g/mol, XLogP of 4.75, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-[2-(4-propan-2-yloxyanilino)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-thiomorpholin-4-ylmethanediol is sourced from PubChem (CID 68990368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).