2-[[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)furo[3,2-d]pyrimidin-4-yl]amino]ethanol

C21H25N7O4S — CID 70310666

IUPAC2-[[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)furo[3,2-d]pyrimidin-4-yl]amino]ethanol
SMILESCS(=O)(=O)N1CCN(Cc2cc3nc(-c4cnc5[nH]ccc5c4)nc(NCCO)c3o2)CC1
InChIInChI=1S/C21H25N7O4S/c1-33(30,31)28-7-5-27(6-8-28)13-16-11-17-18(32-16)21(23-4-9-29)26-20(25-17)15-10-14-2-3-22-19(14)24-12-15/h2-3,10-12,29H,4-9,13H2,1H3,(H,22,24)(H,23,25,26)
InChIKeyCXIPBRYOKYDWCJ-UHFFFAOYSA-N
MW471.54 g/mol
LogP1.25
Rot. Bonds7

About 2-[[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)furo[3,2-d]pyrimidin-4-yl]amino]ethanol

2-[[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)furo[3,2-d]pyrimidin-4-yl]amino]ethanol (PubChem CID 70310666) has the molecular formula C21H25N7O4S and a molecular weight of 471.54 g/mol. Its IUPAC name is 2-[[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)furo[3,2-d]pyrimidin-4-yl]amino]ethanol.

Molecular Properties

Compound Name2-[[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)furo[3,2-d]pyrimidin-4-yl]amino]ethanol
PubChem CID70310666
Molecular FormulaC21H25N7O4S
Molecular Weight471.54 g/mol
Exact Mass471.17
IUPAC Name2-[[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)furo[3,2-d]pyrimidin-4-yl]amino]ethanol
SMILESCS(=O)(=O)N1CCN(Cc2cc3nc(-c4cnc5[nH]ccc5c4)nc(NCCO)c3o2)CC1
InChIInChI=1S/C21H25N7O4S/c1-33(30,31)28-7-5-27(6-8-28)13-16-11-17-18(32-16)21(23-4-9-29)26-20(25-17)15-10-14-2-3-22-19(14)24-12-15/h2-3,10-12,29H,4-9,13H2,1H3,(H,22,24)(H,23,25,26)
InChIKeyCXIPBRYOKYDWCJ-UHFFFAOYSA-N
XLogP1.25
TPSA140.48 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)furo[3,2-d]pyrimidin-4-yl]amino]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)furo[3,2-d]pyrimidin-4-yl]amino]ethanol?
The IUPAC name of 2-[[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)furo[3,2-d]pyrimidin-4-yl]amino]ethanol (CID 70310666) is 2-[[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)furo[3,2-d]pyrimidin-4-yl]amino]ethanol.
What is the SMILES notation for 2-[[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)furo[3,2-d]pyrimidin-4-yl]amino]ethanol?
The canonical SMILES for 2-[[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)furo[3,2-d]pyrimidin-4-yl]amino]ethanol is CS(=O)(=O)N1CCN(Cc2cc3nc(-c4cnc5[nH]ccc5c4)nc(NCCO)c3o2)CC1.
What is the InChIKey of 2-[[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)furo[3,2-d]pyrimidin-4-yl]amino]ethanol?
The InChIKey is CXIPBRYOKYDWCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7O4S/c1-33(30,31)28-7-5-27(6-8-28)13-16-11-17-18(32-16)21(23-4-9-29)26-20(25-17)15-10-14-2-3-22-19(14)24-12-15/h2-3,10-12,29H,4-9,13H2,1H3,(H,22,24)(H,23,25,26).
What are the key properties of 2-[[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)furo[3,2-d]pyrimidin-4-yl]amino]ethanol?
2-[[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)furo[3,2-d]pyrimidin-4-yl]amino]ethanol has a molecular weight of 471.54 g/mol, XLogP of 1.25, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-2-(1H-pyrrolo[2,3-b]pyridin-5-yl)furo[3,2-d]pyrimidin-4-yl]amino]ethanol is sourced from PubChem (CID 70310666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).