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

C24H21N5O2S — CID 118665087

IUPAC4-[6-[4-(1-aminoethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfonamide
SMILESCC(N)c1ccc(-c2cnc3c(-c4ccc(S(N)(=O)=O)c5ccccc45)cnn3c2)cc1
InChIInChI=1S/C24H21N5O2S/c1-15(25)16-6-8-17(9-7-16)18-12-27-24-22(13-28-29(24)14-18)20-10-11-23(32(26,30)31)21-5-3-2-4-19(20)21/h2-15H,25H2,1H3,(H2,26,30,31)
InChIKeyNEDLDPMBQCLFFX-UHFFFAOYSA-N
MW443.53 g/mol
LogP3.88
Rot. Bonds4

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

4-[6-[4-(1-aminoethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfonamide (PubChem CID 118665087) has the molecular formula C24H21N5O2S and a molecular weight of 443.53 g/mol. Its IUPAC name is 4-[6-[4-(1-aminoethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfonamide.

Molecular Properties

Compound Name4-[6-[4-(1-aminoethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfonamide
PubChem CID118665087
Molecular FormulaC24H21N5O2S
Molecular Weight443.53 g/mol
Exact Mass443.14
IUPAC Name4-[6-[4-(1-aminoethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfonamide
SMILESCC(N)c1ccc(-c2cnc3c(-c4ccc(S(N)(=O)=O)c5ccccc45)cnn3c2)cc1
InChIInChI=1S/C24H21N5O2S/c1-15(25)16-6-8-17(9-7-16)18-12-27-24-22(13-28-29(24)14-18)20-10-11-23(32(26,30)31)21-5-3-2-4-19(20)21/h2-15H,25H2,1H3,(H2,26,30,31)
InChIKeyNEDLDPMBQCLFFX-UHFFFAOYSA-N
XLogP3.88
TPSA116.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-(1-aminoethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfonamide?
The IUPAC name of 4-[6-[4-(1-aminoethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfonamide (CID 118665087) is 4-[6-[4-(1-aminoethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfonamide.
What is the SMILES notation for 4-[6-[4-(1-aminoethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfonamide?
The canonical SMILES for 4-[6-[4-(1-aminoethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfonamide is CC(N)c1ccc(-c2cnc3c(-c4ccc(S(N)(=O)=O)c5ccccc45)cnn3c2)cc1.
What is the InChIKey of 4-[6-[4-(1-aminoethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfonamide?
The InChIKey is NEDLDPMBQCLFFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O2S/c1-15(25)16-6-8-17(9-7-16)18-12-27-24-22(13-28-29(24)14-18)20-10-11-23(32(26,30)31)21-5-3-2-4-19(20)21/h2-15H,25H2,1H3,(H2,26,30,31).
What are the key properties of 4-[6-[4-(1-aminoethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfonamide?
4-[6-[4-(1-aminoethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfonamide has a molecular weight of 443.53 g/mol, XLogP of 3.88, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[4-(1-aminoethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfonamide is sourced from PubChem (CID 118665087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).