2-[3-[3-(2-hydroxyethylsulfonyl)-4-methoxyphenyl]-2-methyl-7-[[3-(1-methylimidazol-2-yl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]butan-1-ol

C31H36N6O5S — CID 139330188

IUPAC2-[3-[3-(2-hydroxyethylsulfonyl)-4-methoxyphenyl]-2-methyl-7-[[3-(1-methylimidazol-2-yl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]butan-1-ol
SMILESCCC(CO)c1cc(NCc2cccc(-c3nccn3C)c2)n2nc(C)c(-c3ccc(OC)c(S(=O)(=O)CCO)c3)c2n1
InChIInChI=1S/C31H36N6O5S/c1-5-22(19-39)25-17-28(33-18-21-7-6-8-24(15-21)30-32-11-12-36(30)3)37-31(34-25)29(20(2)35-37)23-9-10-26(42-4)27(16-23)43(40,41)14-13-38/h6-12,15-17,22,33,38-39H,5,13-14,18-19H2,1-4H3
InChIKeyMTWHWDQHIOGFMV-UHFFFAOYSA-N
MW604.73 g/mol
LogP3.98
Rot. Bonds12

About 2-[3-[3-(2-hydroxyethylsulfonyl)-4-methoxyphenyl]-2-methyl-7-[[3-(1-methylimidazol-2-yl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]butan-1-ol

2-[3-[3-(2-hydroxyethylsulfonyl)-4-methoxyphenyl]-2-methyl-7-[[3-(1-methylimidazol-2-yl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]butan-1-ol (PubChem CID 139330188) has the molecular formula C31H36N6O5S and a molecular weight of 604.73 g/mol. Its IUPAC name is 2-[3-[3-(2-hydroxyethylsulfonyl)-4-methoxyphenyl]-2-methyl-7-[[3-(1-methylimidazol-2-yl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]butan-1-ol.

Molecular Properties

Compound Name2-[3-[3-(2-hydroxyethylsulfonyl)-4-methoxyphenyl]-2-methyl-7-[[3-(1-methylimidazol-2-yl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]butan-1-ol
PubChem CID139330188
Molecular FormulaC31H36N6O5S
Molecular Weight604.73 g/mol
Exact Mass604.25
IUPAC Name2-[3-[3-(2-hydroxyethylsulfonyl)-4-methoxyphenyl]-2-methyl-7-[[3-(1-methylimidazol-2-yl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]butan-1-ol
SMILESCCC(CO)c1cc(NCc2cccc(-c3nccn3C)c2)n2nc(C)c(-c3ccc(OC)c(S(=O)(=O)CCO)c3)c2n1
InChIInChI=1S/C31H36N6O5S/c1-5-22(19-39)25-17-28(33-18-21-7-6-8-24(15-21)30-32-11-12-36(30)3)37-31(34-25)29(20(2)35-37)23-9-10-26(42-4)27(16-23)43(40,41)14-13-38/h6-12,15-17,22,33,38-39H,5,13-14,18-19H2,1-4H3
InChIKeyMTWHWDQHIOGFMV-UHFFFAOYSA-N
XLogP3.98
TPSA143.87 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.73
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-(2-hydroxyethylsulfonyl)-4-methoxyphenyl]-2-methyl-7-[[3-(1-methylimidazol-2-yl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]butan-1-ol?
The IUPAC name of 2-[3-[3-(2-hydroxyethylsulfonyl)-4-methoxyphenyl]-2-methyl-7-[[3-(1-methylimidazol-2-yl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]butan-1-ol (CID 139330188) is 2-[3-[3-(2-hydroxyethylsulfonyl)-4-methoxyphenyl]-2-methyl-7-[[3-(1-methylimidazol-2-yl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]butan-1-ol.
What is the SMILES notation for 2-[3-[3-(2-hydroxyethylsulfonyl)-4-methoxyphenyl]-2-methyl-7-[[3-(1-methylimidazol-2-yl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]butan-1-ol?
The canonical SMILES for 2-[3-[3-(2-hydroxyethylsulfonyl)-4-methoxyphenyl]-2-methyl-7-[[3-(1-methylimidazol-2-yl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]butan-1-ol is CCC(CO)c1cc(NCc2cccc(-c3nccn3C)c2)n2nc(C)c(-c3ccc(OC)c(S(=O)(=O)CCO)c3)c2n1.
What is the InChIKey of 2-[3-[3-(2-hydroxyethylsulfonyl)-4-methoxyphenyl]-2-methyl-7-[[3-(1-methylimidazol-2-yl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]butan-1-ol?
The InChIKey is MTWHWDQHIOGFMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N6O5S/c1-5-22(19-39)25-17-28(33-18-21-7-6-8-24(15-21)30-32-11-12-36(30)3)37-31(34-25)29(20(2)35-37)23-9-10-26(42-4)27(16-23)43(40,41)14-13-38/h6-12,15-17,22,33,38-39H,5,13-14,18-19H2,1-4H3.
What are the key properties of 2-[3-[3-(2-hydroxyethylsulfonyl)-4-methoxyphenyl]-2-methyl-7-[[3-(1-methylimidazol-2-yl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]butan-1-ol?
2-[3-[3-(2-hydroxyethylsulfonyl)-4-methoxyphenyl]-2-methyl-7-[[3-(1-methylimidazol-2-yl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]butan-1-ol has a molecular weight of 604.73 g/mol, XLogP of 3.98, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(2-hydroxyethylsulfonyl)-4-methoxyphenyl]-2-methyl-7-[[3-(1-methylimidazol-2-yl)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]butan-1-ol is sourced from PubChem (CID 139330188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).