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

C25H21N5O3S — CID 118664815

IUPAC4-[6-[4-(3-aminooxetan-3-yl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfonamide
SMILESNC1(c2ccc(-c3cnc4c(-c5ccc(S(N)(=O)=O)c6ccccc56)cnn4c3)cc2)COC1
InChIInChI=1S/C25H21N5O3S/c26-25(14-33-15-25)18-7-5-16(6-8-18)17-11-28-24-22(12-29-30(24)13-17)20-9-10-23(34(27,31)32)21-4-2-1-3-19(20)21/h1-13H,14-15,26H2,(H2,27,31,32)
InChIKeyPDNHTBWCYFOVNI-UHFFFAOYSA-N
MW471.54 g/mol
LogP3.05
Rot. Bonds4

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

4-[6-[4-(3-aminooxetan-3-yl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfonamide (PubChem CID 118664815) has the molecular formula C25H21N5O3S and a molecular weight of 471.54 g/mol. Its IUPAC name is 4-[6-[4-(3-aminooxetan-3-yl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfonamide.

Molecular Properties

Compound Name4-[6-[4-(3-aminooxetan-3-yl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfonamide
PubChem CID118664815
Molecular FormulaC25H21N5O3S
Molecular Weight471.54 g/mol
Exact Mass471.14
IUPAC Name4-[6-[4-(3-aminooxetan-3-yl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfonamide
SMILESNC1(c2ccc(-c3cnc4c(-c5ccc(S(N)(=O)=O)c6ccccc56)cnn4c3)cc2)COC1
InChIInChI=1S/C25H21N5O3S/c26-25(14-33-15-25)18-7-5-16(6-8-18)17-11-28-24-22(12-29-30(24)13-17)20-9-10-23(34(27,31)32)21-4-2-1-3-19(20)21/h1-13H,14-15,26H2,(H2,27,31,32)
InChIKeyPDNHTBWCYFOVNI-UHFFFAOYSA-N
XLogP3.05
TPSA125.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.54
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-(3-aminooxetan-3-yl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfonamide?
The IUPAC name of 4-[6-[4-(3-aminooxetan-3-yl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfonamide (CID 118664815) is 4-[6-[4-(3-aminooxetan-3-yl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfonamide.
What is the SMILES notation for 4-[6-[4-(3-aminooxetan-3-yl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfonamide?
The canonical SMILES for 4-[6-[4-(3-aminooxetan-3-yl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfonamide is NC1(c2ccc(-c3cnc4c(-c5ccc(S(N)(=O)=O)c6ccccc56)cnn4c3)cc2)COC1.
What is the InChIKey of 4-[6-[4-(3-aminooxetan-3-yl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfonamide?
The InChIKey is PDNHTBWCYFOVNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O3S/c26-25(14-33-15-25)18-7-5-16(6-8-18)17-11-28-24-22(12-29-30(24)13-17)20-9-10-23(34(27,31)32)21-4-2-1-3-19(20)21/h1-13H,14-15,26H2,(H2,27,31,32).
What are the key properties of 4-[6-[4-(3-aminooxetan-3-yl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfonamide?
4-[6-[4-(3-aminooxetan-3-yl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfonamide has a molecular weight of 471.54 g/mol, XLogP of 3.05, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[4-(3-aminooxetan-3-yl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfonamide is sourced from PubChem (CID 118664815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).