4-[6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfonamide

C28H27N5O3S — CID 118664894

IUPAC4-[6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfonamide
SMILESNS(=O)(=O)c1ccc(-c2cnn3cc(-c4ccc(OCCN5CCCC5)cc4)cnc23)c2ccccc12
InChIInChI=1S/C28H27N5O3S/c29-37(34,35)27-12-11-24(23-5-1-2-6-25(23)27)26-18-31-33-19-21(17-30-28(26)33)20-7-9-22(10-8-20)36-16-15-32-13-3-4-14-32/h1-2,5-12,17-19H,3-4,13-16H2,(H2,29,34,35)
InChIKeyQBEIGPCAOHBNPR-UHFFFAOYSA-N
MW513.62 g/mol
LogP4.34
Rot. Bonds7

About 4-[6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfonamide

4-[6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfonamide (PubChem CID 118664894) has the molecular formula C28H27N5O3S and a molecular weight of 513.62 g/mol. Its IUPAC name is 4-[6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfonamide.

Molecular Properties

Compound Name4-[6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfonamide
PubChem CID118664894
Molecular FormulaC28H27N5O3S
Molecular Weight513.62 g/mol
Exact Mass513.18
IUPAC Name4-[6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfonamide
SMILESNS(=O)(=O)c1ccc(-c2cnn3cc(-c4ccc(OCCN5CCCC5)cc4)cnc23)c2ccccc12
InChIInChI=1S/C28H27N5O3S/c29-37(34,35)27-12-11-24(23-5-1-2-6-25(23)27)26-18-31-33-19-21(17-30-28(26)33)20-7-9-22(10-8-20)36-16-15-32-13-3-4-14-32/h1-2,5-12,17-19H,3-4,13-16H2,(H2,29,34,35)
InChIKeyQBEIGPCAOHBNPR-UHFFFAOYSA-N
XLogP4.34
TPSA102.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.62
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfonamide?
The IUPAC name of 4-[6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfonamide (CID 118664894) is 4-[6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfonamide.
What is the SMILES notation for 4-[6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfonamide?
The canonical SMILES for 4-[6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfonamide is NS(=O)(=O)c1ccc(-c2cnn3cc(-c4ccc(OCCN5CCCC5)cc4)cnc23)c2ccccc12.
What is the InChIKey of 4-[6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfonamide?
The InChIKey is QBEIGPCAOHBNPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O3S/c29-37(34,35)27-12-11-24(23-5-1-2-6-25(23)27)26-18-31-33-19-21(17-30-28(26)33)20-7-9-22(10-8-20)36-16-15-32-13-3-4-14-32/h1-2,5-12,17-19H,3-4,13-16H2,(H2,29,34,35).
What are the key properties of 4-[6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfonamide?
4-[6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfonamide has a molecular weight of 513.62 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfonamide is sourced from PubChem (CID 118664894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).