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

C27H25N5O2S — CID 118664891

IUPAC4-[6-[4-(pyrrolidin-1-ylmethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfonamide
SMILESNS(=O)(=O)c1ccc(-c2cnn3cc(-c4ccc(CN5CCCC5)cc4)cnc23)c2ccccc12
InChIInChI=1S/C27H25N5O2S/c28-35(33,34)26-12-11-23(22-5-1-2-6-24(22)26)25-16-30-32-18-21(15-29-27(25)32)20-9-7-19(8-10-20)17-31-13-3-4-14-31/h1-2,5-12,15-16,18H,3-4,13-14,17H2,(H2,28,33,34)
InChIKeyXWGDXVQVFWLJTN-UHFFFAOYSA-N
MW483.60 g/mol
LogP4.46
Rot. Bonds5

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

4-[6-[4-(pyrrolidin-1-ylmethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfonamide (PubChem CID 118664891) has the molecular formula C27H25N5O2S and a molecular weight of 483.60 g/mol. Its IUPAC name is 4-[6-[4-(pyrrolidin-1-ylmethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfonamide.

Molecular Properties

Compound Name4-[6-[4-(pyrrolidin-1-ylmethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfonamide
PubChem CID118664891
Molecular FormulaC27H25N5O2S
Molecular Weight483.60 g/mol
Exact Mass483.17
IUPAC Name4-[6-[4-(pyrrolidin-1-ylmethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfonamide
SMILESNS(=O)(=O)c1ccc(-c2cnn3cc(-c4ccc(CN5CCCC5)cc4)cnc23)c2ccccc12
InChIInChI=1S/C27H25N5O2S/c28-35(33,34)26-12-11-23(22-5-1-2-6-24(22)26)25-16-30-32-18-21(15-29-27(25)32)20-9-7-19(8-10-20)17-31-13-3-4-14-31/h1-2,5-12,15-16,18H,3-4,13-14,17H2,(H2,28,33,34)
InChIKeyXWGDXVQVFWLJTN-UHFFFAOYSA-N
XLogP4.46
TPSA93.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.60
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[4-(pyrrolidin-1-ylmethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfonamide?
The IUPAC name of 4-[6-[4-(pyrrolidin-1-ylmethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfonamide (CID 118664891) is 4-[6-[4-(pyrrolidin-1-ylmethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfonamide.
What is the SMILES notation for 4-[6-[4-(pyrrolidin-1-ylmethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfonamide?
The canonical SMILES for 4-[6-[4-(pyrrolidin-1-ylmethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfonamide is NS(=O)(=O)c1ccc(-c2cnn3cc(-c4ccc(CN5CCCC5)cc4)cnc23)c2ccccc12.
What is the InChIKey of 4-[6-[4-(pyrrolidin-1-ylmethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfonamide?
The InChIKey is XWGDXVQVFWLJTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O2S/c28-35(33,34)26-12-11-23(22-5-1-2-6-24(22)26)25-16-30-32-18-21(15-29-27(25)32)20-9-7-19(8-10-20)17-31-13-3-4-14-31/h1-2,5-12,15-16,18H,3-4,13-14,17H2,(H2,28,33,34).
What are the key properties of 4-[6-[4-(pyrrolidin-1-ylmethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfonamide?
4-[6-[4-(pyrrolidin-1-ylmethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfonamide has a molecular weight of 483.60 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[4-(pyrrolidin-1-ylmethyl)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]naphthalene-1-sulfonamide is sourced from PubChem (CID 118664891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).