3-methyl-5-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophene-2-carbaldehyde

C24H25N5O2S — CID 90731725

IUPAC3-methyl-5-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophene-2-carbaldehyde
SMILESCc1cc(-c2nc(Nc3ccc(OCCN4CCCC4)cc3)nc3[nH]ccc23)sc1C=O
InChIInChI=1S/C24H25N5O2S/c1-16-14-20(32-21(16)15-30)22-19-8-9-25-23(19)28-24(27-22)26-17-4-6-18(7-5-17)31-13-12-29-10-2-3-11-29/h4-9,14-15H,2-3,10-13H2,1H3,(H2,25,26,27,28)
InChIKeyOTHWVVJYRWGGCM-UHFFFAOYSA-N
MW447.56 g/mol
LogP5.03
Rot. Bonds8

About 3-methyl-5-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophene-2-carbaldehyde

3-methyl-5-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophene-2-carbaldehyde (PubChem CID 90731725) has the molecular formula C24H25N5O2S and a molecular weight of 447.56 g/mol. Its IUPAC name is 3-methyl-5-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophene-2-carbaldehyde.

Molecular Properties

Compound Name3-methyl-5-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophene-2-carbaldehyde
PubChem CID90731725
Molecular FormulaC24H25N5O2S
Molecular Weight447.56 g/mol
Exact Mass447.17
IUPAC Name3-methyl-5-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophene-2-carbaldehyde
SMILESCc1cc(-c2nc(Nc3ccc(OCCN4CCCC4)cc3)nc3[nH]ccc23)sc1C=O
InChIInChI=1S/C24H25N5O2S/c1-16-14-20(32-21(16)15-30)22-19-8-9-25-23(19)28-24(27-22)26-17-4-6-18(7-5-17)31-13-12-29-10-2-3-11-29/h4-9,14-15H,2-3,10-13H2,1H3,(H2,25,26,27,28)
InChIKeyOTHWVVJYRWGGCM-UHFFFAOYSA-N
XLogP5.03
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.56
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-methyl-5-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophene-2-carbaldehyde 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

3-[(3-methoxyphenyl)methyl]-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)thieno[2,3-d]pyrimidin-4-one
CID 156012925
N-[1-[2-(4-methoxyanilino)pyrimidin-4-yl]pyrrolidin-3-yl]-1-benzothiophene-2-carboxamide
CID 44525942
N-(2-methoxyethyl)-4-[2-(4-methoxyphenyl)-1H-imidazo[4,5-b]pyridin-6-yl]thiophene-2-carboxamide
CID 76318142
N-[2-(2-methoxyethoxy)ethyl]-5-[2-(phenoxymethyl)-1H-imidazo[4,5-b]pyridin-6-yl]thiophene-3-carboxamide
CID 155537065
N-methyl-5-[2-(phenoxymethyl)-1H-imidazo[4,5-b]pyridin-6-yl]thiophene-3-carboxamide
CID 155547142
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-[2-(phenoxymethyl)-1H-imidazo[4,5-b]pyridin-6-yl]thiophene-3-carboxamide
CID 155554069
3-[(4-methoxyphenyl)methyl]-6-(1H-pyrrolo[2,3-b]pyridin-4-yl)thieno[2,3-d]pyrimidin-4-one
CID 156012244
9-(1-benzothiophen-2-yloxy)-9-[5-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]nonan-3-one
CID 156012503
N-(4-propan-2-yloxyphenyl)-2-thiophen-3-yl-1H-pyrrolo[3,2-c]pyridin-4-amine
CID 117770402
2-amino-N-ethyl-4-[3-[5-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]pentoxy]phenyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 145967843
2-amino-N-ethyl-4-[3-[6-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexoxy]phenyl]thieno[2,3-d]pyrimidine-6-carboxamide
CID 145969339
4-[2-[4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(2,2,2-trifluoroethyl)thiophene-2-carboxamide
CID 168198631

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophene-2-carbaldehyde?
The IUPAC name of 3-methyl-5-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophene-2-carbaldehyde (CID 90731725) is 3-methyl-5-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophene-2-carbaldehyde.
What is the SMILES notation for 3-methyl-5-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophene-2-carbaldehyde?
The canonical SMILES for 3-methyl-5-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophene-2-carbaldehyde is Cc1cc(-c2nc(Nc3ccc(OCCN4CCCC4)cc3)nc3[nH]ccc23)sc1C=O.
What is the InChIKey of 3-methyl-5-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophene-2-carbaldehyde?
The InChIKey is OTHWVVJYRWGGCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O2S/c1-16-14-20(32-21(16)15-30)22-19-8-9-25-23(19)28-24(27-22)26-17-4-6-18(7-5-17)31-13-12-29-10-2-3-11-29/h4-9,14-15H,2-3,10-13H2,1H3,(H2,25,26,27,28).
What are the key properties of 3-methyl-5-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophene-2-carbaldehyde?
3-methyl-5-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophene-2-carbaldehyde has a molecular weight of 447.56 g/mol, XLogP of 5.03, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophene-2-carbaldehyde is sourced from PubChem (CID 90731725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).