2-methoxy-5-[2-methyl-7-[(3-methylsulfonylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-phenylbenzenesulfonamide

C28H27N5O5S2 — CID 177379809

IUPAC2-methoxy-5-[2-methyl-7-[(3-methylsulfonylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-phenylbenzenesulfonamide
SMILESCOc1ccc(-c2c(C)nn3c(NCc4cccc(S(C)(=O)=O)c4)ccnc23)cc1S(=O)(=O)Nc1ccccc1
InChIInChI=1S/C28H27N5O5S2/c1-19-27(21-12-13-24(38-2)25(17-21)40(36,37)32-22-9-5-4-6-10-22)28-29-15-14-26(33(28)31-19)30-18-20-8-7-11-23(16-20)39(3,34)35/h4-17,30,32H,18H2,1-3H3
InChIKeyIYLOIWOVEQVPDA-UHFFFAOYSA-N
MW577.69 g/mol
LogP4.53
Rot. Bonds9

About 2-methoxy-5-[2-methyl-7-[(3-methylsulfonylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-phenylbenzenesulfonamide

2-methoxy-5-[2-methyl-7-[(3-methylsulfonylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-phenylbenzenesulfonamide (PubChem CID 177379809) has the molecular formula C28H27N5O5S2 and a molecular weight of 577.69 g/mol. Its IUPAC name is 2-methoxy-5-[2-methyl-7-[(3-methylsulfonylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-phenylbenzenesulfonamide.

Molecular Properties

Compound Name2-methoxy-5-[2-methyl-7-[(3-methylsulfonylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-phenylbenzenesulfonamide
PubChem CID177379809
Molecular FormulaC28H27N5O5S2
Molecular Weight577.69 g/mol
Exact Mass577.15
IUPAC Name2-methoxy-5-[2-methyl-7-[(3-methylsulfonylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-phenylbenzenesulfonamide
SMILESCOc1ccc(-c2c(C)nn3c(NCc4cccc(S(C)(=O)=O)c4)ccnc23)cc1S(=O)(=O)Nc1ccccc1
InChIInChI=1S/C28H27N5O5S2/c1-19-27(21-12-13-24(38-2)25(17-21)40(36,37)32-22-9-5-4-6-10-22)28-29-15-14-26(33(28)31-19)30-18-20-8-7-11-23(16-20)39(3,34)35/h4-17,30,32H,18H2,1-3H3
InChIKeyIYLOIWOVEQVPDA-UHFFFAOYSA-N
XLogP4.53
TPSA131.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.69
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-5-[2-methyl-7-[(3-methylsulfonylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-phenylbenzenesulfonamide?
The IUPAC name of 2-methoxy-5-[2-methyl-7-[(3-methylsulfonylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-phenylbenzenesulfonamide (CID 177379809) is 2-methoxy-5-[2-methyl-7-[(3-methylsulfonylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-phenylbenzenesulfonamide.
What is the SMILES notation for 2-methoxy-5-[2-methyl-7-[(3-methylsulfonylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-phenylbenzenesulfonamide?
The canonical SMILES for 2-methoxy-5-[2-methyl-7-[(3-methylsulfonylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-phenylbenzenesulfonamide is COc1ccc(-c2c(C)nn3c(NCc4cccc(S(C)(=O)=O)c4)ccnc23)cc1S(=O)(=O)Nc1ccccc1.
What is the InChIKey of 2-methoxy-5-[2-methyl-7-[(3-methylsulfonylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-phenylbenzenesulfonamide?
The InChIKey is IYLOIWOVEQVPDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O5S2/c1-19-27(21-12-13-24(38-2)25(17-21)40(36,37)32-22-9-5-4-6-10-22)28-29-15-14-26(33(28)31-19)30-18-20-8-7-11-23(16-20)39(3,34)35/h4-17,30,32H,18H2,1-3H3.
What are the key properties of 2-methoxy-5-[2-methyl-7-[(3-methylsulfonylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-phenylbenzenesulfonamide?
2-methoxy-5-[2-methyl-7-[(3-methylsulfonylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-phenylbenzenesulfonamide has a molecular weight of 577.69 g/mol, XLogP of 4.53, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[2-methyl-7-[(3-methylsulfonylphenyl)methylamino]pyrazolo[1,5-a]pyrimidin-3-yl]-N-phenylbenzenesulfonamide is sourced from PubChem (CID 177379809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).