[3-methyl-5-[2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophen-2-yl]methanol

C23H26N6OS — CID 68860717

IUPAC[3-methyl-5-[2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophen-2-yl]methanol
SMILESCc1cc(-c2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3[nH]ccc23)sc1CO
InChIInChI=1S/C23H26N6OS/c1-15-13-19(31-20(15)14-30)21-18-7-8-24-22(18)27-23(26-21)25-16-3-5-17(6-4-16)29-11-9-28(2)10-12-29/h3-8,13,30H,9-12,14H2,1-2H3,(H2,24,25,26,27)
InChIKeyIALSQZRHIRGSEG-UHFFFAOYSA-N
MW434.57 g/mol
LogP3.98
Rot. Bonds5

About [3-methyl-5-[2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophen-2-yl]methanol

[3-methyl-5-[2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophen-2-yl]methanol (PubChem CID 68860717) has the molecular formula C23H26N6OS and a molecular weight of 434.57 g/mol. Its IUPAC name is [3-methyl-5-[2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophen-2-yl]methanol.

Molecular Properties

Compound Name[3-methyl-5-[2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophen-2-yl]methanol
PubChem CID68860717
Molecular FormulaC23H26N6OS
Molecular Weight434.57 g/mol
Exact Mass434.19
IUPAC Name[3-methyl-5-[2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophen-2-yl]methanol
SMILESCc1cc(-c2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3[nH]ccc23)sc1CO
InChIInChI=1S/C23H26N6OS/c1-15-13-19(31-20(15)14-30)21-18-7-8-24-22(18)27-23(26-21)25-16-3-5-17(6-4-16)29-11-9-28(2)10-12-29/h3-8,13,30H,9-12,14H2,1-2H3,(H2,24,25,26,27)
InChIKeyIALSQZRHIRGSEG-UHFFFAOYSA-N
XLogP3.98
TPSA80.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.57
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[4-(4-methylpiperazin-1-yl)phenyl]-4-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 25262454
3-methyl-5-[2-[3-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophene-2-carbonitrile
CID 25261537
4-(5-methyl-1-benzothiophen-2-yl)-N-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 71019257
2-(methylamino)-1-[2-[2-[3-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl]ethanone
CID 143790343
N-[3-(4-methylpiperazin-1-yl)phenyl]-4-(5-methylsulfonyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 25261701
4-(benzimidazol-1-yl)-N-[4-(4-methylpiperazin-1-yl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 166072364
N-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-4-(4-fluorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 46871327
[5-[2-[4-(2-pyrrolidin-1-ylethoxy)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophen-2-yl]methanol
CID 25260734
5-(7-methyl-1H-indol-4-yl)-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 66637307
4-N-(2,6-dimethylphenyl)-2-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
CID 175425727
6-(4-chloro-3,5-dimethylphenyl)-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 66637339
N-[4-(4-methylpiperazin-1-yl)phenyl]-4-[2-(2-methyl-3-propan-2-ylbenzimidazol-4-yl)ethynyl]-7H-pyrrolo[2,3-d]pyrimidin-2-amine
CID 25242410

Frequently Asked Questions

What is the IUPAC name of [3-methyl-5-[2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophen-2-yl]methanol?
The IUPAC name of [3-methyl-5-[2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophen-2-yl]methanol (CID 68860717) is [3-methyl-5-[2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophen-2-yl]methanol.
What is the SMILES notation for [3-methyl-5-[2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophen-2-yl]methanol?
The canonical SMILES for [3-methyl-5-[2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophen-2-yl]methanol is Cc1cc(-c2nc(Nc3ccc(N4CCN(C)CC4)cc3)nc3[nH]ccc23)sc1CO.
What is the InChIKey of [3-methyl-5-[2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophen-2-yl]methanol?
The InChIKey is IALSQZRHIRGSEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N6OS/c1-15-13-19(31-20(15)14-30)21-18-7-8-24-22(18)27-23(26-21)25-16-3-5-17(6-4-16)29-11-9-28(2)10-12-29/h3-8,13,30H,9-12,14H2,1-2H3,(H2,24,25,26,27).
What are the key properties of [3-methyl-5-[2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophen-2-yl]methanol?
[3-methyl-5-[2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophen-2-yl]methanol has a molecular weight of 434.57 g/mol, XLogP of 3.98, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-5-[2-[4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]thiophen-2-yl]methanol is sourced from PubChem (CID 68860717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).