[5-[2-(4-imidazol-1-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylthiophen-2-yl]methanol

C21H18N6OS — CID 25262769

IUPAC[5-[2-(4-imidazol-1-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylthiophen-2-yl]methanol
SMILESCc1cc(-c2nc(Nc3ccc(-n4ccnc4)cc3)nc3[nH]ccc23)sc1CO
InChIInChI=1S/C21H18N6OS/c1-13-10-17(29-18(13)11-28)19-16-6-7-23-20(16)26-21(25-19)24-14-2-4-15(5-3-14)27-9-8-22-12-27/h2-10,12,28H,11H2,1H3,(H2,23,24,25,26)
InChIKeySNKAKNOUGXQJMJ-UHFFFAOYSA-N
MW402.48 g/mol
LogP4.42
Rot. Bonds5

About [5-[2-(4-imidazol-1-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylthiophen-2-yl]methanol

[5-[2-(4-imidazol-1-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylthiophen-2-yl]methanol (PubChem CID 25262769) has the molecular formula C21H18N6OS and a molecular weight of 402.48 g/mol. Its IUPAC name is [5-[2-(4-imidazol-1-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylthiophen-2-yl]methanol.

Molecular Properties

Compound Name[5-[2-(4-imidazol-1-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylthiophen-2-yl]methanol
PubChem CID25262769
Molecular FormulaC21H18N6OS
Molecular Weight402.48 g/mol
Exact Mass402.13
IUPAC Name[5-[2-(4-imidazol-1-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylthiophen-2-yl]methanol
SMILESCc1cc(-c2nc(Nc3ccc(-n4ccnc4)cc3)nc3[nH]ccc23)sc1CO
InChIInChI=1S/C21H18N6OS/c1-13-10-17(29-18(13)11-28)19-16-6-7-23-20(16)26-21(25-19)24-14-2-4-15(5-3-14)27-9-8-22-12-27/h2-10,12,28H,11H2,1H3,(H2,23,24,25,26)
InChIKeySNKAKNOUGXQJMJ-UHFFFAOYSA-N
XLogP4.42
TPSA91.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-[2-(4-imidazol-1-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylthiophen-2-yl]methanol?
The IUPAC name of [5-[2-(4-imidazol-1-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylthiophen-2-yl]methanol (CID 25262769) is [5-[2-(4-imidazol-1-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylthiophen-2-yl]methanol.
What is the SMILES notation for [5-[2-(4-imidazol-1-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylthiophen-2-yl]methanol?
The canonical SMILES for [5-[2-(4-imidazol-1-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylthiophen-2-yl]methanol is Cc1cc(-c2nc(Nc3ccc(-n4ccnc4)cc3)nc3[nH]ccc23)sc1CO.
What is the InChIKey of [5-[2-(4-imidazol-1-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylthiophen-2-yl]methanol?
The InChIKey is SNKAKNOUGXQJMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6OS/c1-13-10-17(29-18(13)11-28)19-16-6-7-23-20(16)26-21(25-19)24-14-2-4-15(5-3-14)27-9-8-22-12-27/h2-10,12,28H,11H2,1H3,(H2,23,24,25,26).
What are the key properties of [5-[2-(4-imidazol-1-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylthiophen-2-yl]methanol?
[5-[2-(4-imidazol-1-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylthiophen-2-yl]methanol has a molecular weight of 402.48 g/mol, XLogP of 4.42, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-(4-imidazol-1-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-3-methylthiophen-2-yl]methanol is sourced from PubChem (CID 25262769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).