2-[5-[5-[cyclopropyl(hydroxy)methyl]-2-methyl-7-[[3-(1-methylimidazol-2-yl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methoxyphenyl]sulfonylethanol

C31H34N6O5S — CID 139340708

IUPAC2-[5-[5-[cyclopropyl(hydroxy)methyl]-2-methyl-7-[[3-(1-methylimidazol-2-yl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methoxyphenyl]sulfonylethanol
SMILESCOc1ccc(-c2c(C)nn3c(NCc4cccc(-c5nccn5C)c4)cc(C(O)C4CC4)nc23)cc1S(=O)(=O)CCO
InChIInChI=1S/C31H34N6O5S/c1-19-28(22-9-10-25(42-3)26(16-22)43(40,41)14-13-38)31-34-24(29(39)21-7-8-21)17-27(37(31)35-19)33-18-20-5-4-6-23(15-20)30-32-11-12-36(30)2/h4-6,9-12,15-17,21,29,33,38-39H,7-8,13-14,18H2,1-3H3
InChIKeyFIZNSILSCSUFGY-UHFFFAOYSA-N
MW602.72 g/mol
LogP3.94
Rot. Bonds11

About 2-[5-[5-[cyclopropyl(hydroxy)methyl]-2-methyl-7-[[3-(1-methylimidazol-2-yl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methoxyphenyl]sulfonylethanol

2-[5-[5-[cyclopropyl(hydroxy)methyl]-2-methyl-7-[[3-(1-methylimidazol-2-yl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methoxyphenyl]sulfonylethanol (PubChem CID 139340708) has the molecular formula C31H34N6O5S and a molecular weight of 602.72 g/mol. Its IUPAC name is 2-[5-[5-[cyclopropyl(hydroxy)methyl]-2-methyl-7-[[3-(1-methylimidazol-2-yl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methoxyphenyl]sulfonylethanol.

Molecular Properties

Compound Name2-[5-[5-[cyclopropyl(hydroxy)methyl]-2-methyl-7-[[3-(1-methylimidazol-2-yl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methoxyphenyl]sulfonylethanol
PubChem CID139340708
Molecular FormulaC31H34N6O5S
Molecular Weight602.72 g/mol
Exact Mass602.23
IUPAC Name2-[5-[5-[cyclopropyl(hydroxy)methyl]-2-methyl-7-[[3-(1-methylimidazol-2-yl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methoxyphenyl]sulfonylethanol
SMILESCOc1ccc(-c2c(C)nn3c(NCc4cccc(-c5nccn5C)c4)cc(C(O)C4CC4)nc23)cc1S(=O)(=O)CCO
InChIInChI=1S/C31H34N6O5S/c1-19-28(22-9-10-25(42-3)26(16-22)43(40,41)14-13-38)31-34-24(29(39)21-7-8-21)17-27(37(31)35-19)33-18-20-5-4-6-23(15-20)30-32-11-12-36(30)2/h4-6,9-12,15-17,21,29,33,38-39H,7-8,13-14,18H2,1-3H3
InChIKeyFIZNSILSCSUFGY-UHFFFAOYSA-N
XLogP3.94
TPSA143.87 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.72
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-[cyclopropyl(hydroxy)methyl]-2-methyl-7-[[3-(1-methylimidazol-2-yl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methoxyphenyl]sulfonylethanol?
The IUPAC name of 2-[5-[5-[cyclopropyl(hydroxy)methyl]-2-methyl-7-[[3-(1-methylimidazol-2-yl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methoxyphenyl]sulfonylethanol (CID 139340708) is 2-[5-[5-[cyclopropyl(hydroxy)methyl]-2-methyl-7-[[3-(1-methylimidazol-2-yl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methoxyphenyl]sulfonylethanol.
What is the SMILES notation for 2-[5-[5-[cyclopropyl(hydroxy)methyl]-2-methyl-7-[[3-(1-methylimidazol-2-yl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methoxyphenyl]sulfonylethanol?
The canonical SMILES for 2-[5-[5-[cyclopropyl(hydroxy)methyl]-2-methyl-7-[[3-(1-methylimidazol-2-yl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methoxyphenyl]sulfonylethanol is COc1ccc(-c2c(C)nn3c(NCc4cccc(-c5nccn5C)c4)cc(C(O)C4CC4)nc23)cc1S(=O)(=O)CCO.
What is the InChIKey of 2-[5-[5-[cyclopropyl(hydroxy)methyl]-2-methyl-7-[[3-(1-methylimidazol-2-yl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methoxyphenyl]sulfonylethanol?
The InChIKey is FIZNSILSCSUFGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N6O5S/c1-19-28(22-9-10-25(42-3)26(16-22)43(40,41)14-13-38)31-34-24(29(39)21-7-8-21)17-27(37(31)35-19)33-18-20-5-4-6-23(15-20)30-32-11-12-36(30)2/h4-6,9-12,15-17,21,29,33,38-39H,7-8,13-14,18H2,1-3H3.
What are the key properties of 2-[5-[5-[cyclopropyl(hydroxy)methyl]-2-methyl-7-[[3-(1-methylimidazol-2-yl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methoxyphenyl]sulfonylethanol?
2-[5-[5-[cyclopropyl(hydroxy)methyl]-2-methyl-7-[[3-(1-methylimidazol-2-yl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methoxyphenyl]sulfonylethanol has a molecular weight of 602.72 g/mol, XLogP of 3.94, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[5-[cyclopropyl(hydroxy)methyl]-2-methyl-7-[[3-(1-methylimidazol-2-yl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-2-methoxyphenyl]sulfonylethanol is sourced from PubChem (CID 139340708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).