3-[[4-amino-6-(1-benzylpyrazol-4-yl)pyrimidin-2-yl]amino]benzenesulfonamide

C20H19N7O2S — CID 171344828

IUPAC3-[[4-amino-6-(1-benzylpyrazol-4-yl)pyrimidin-2-yl]amino]benzenesulfonamide
SMILESNc1cc(-c2cnn(Cc3ccccc3)c2)nc(Nc2cccc(S(N)(=O)=O)c2)n1
InChIInChI=1S/C20H19N7O2S/c21-19-10-18(15-11-23-27(13-15)12-14-5-2-1-3-6-14)25-20(26-19)24-16-7-4-8-17(9-16)30(22,28)29/h1-11,13H,12H2,(H2,22,28,29)(H3,21,24,25,26)
InChIKeyPFQGYPYWGOSNDN-UHFFFAOYSA-N
MW421.49 g/mol
LogP2.36
Rot. Bonds6

About 3-[[4-amino-6-(1-benzylpyrazol-4-yl)pyrimidin-2-yl]amino]benzenesulfonamide

3-[[4-amino-6-(1-benzylpyrazol-4-yl)pyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 171344828) has the molecular formula C20H19N7O2S and a molecular weight of 421.49 g/mol. Its IUPAC name is 3-[[4-amino-6-(1-benzylpyrazol-4-yl)pyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name3-[[4-amino-6-(1-benzylpyrazol-4-yl)pyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID171344828
Molecular FormulaC20H19N7O2S
Molecular Weight421.49 g/mol
Exact Mass421.13
IUPAC Name3-[[4-amino-6-(1-benzylpyrazol-4-yl)pyrimidin-2-yl]amino]benzenesulfonamide
SMILESNc1cc(-c2cnn(Cc3ccccc3)c2)nc(Nc2cccc(S(N)(=O)=O)c2)n1
InChIInChI=1S/C20H19N7O2S/c21-19-10-18(15-11-23-27(13-15)12-14-5-2-1-3-6-14)25-20(26-19)24-16-7-4-8-17(9-16)30(22,28)29/h1-11,13H,12H2,(H2,22,28,29)(H3,21,24,25,26)
InChIKeyPFQGYPYWGOSNDN-UHFFFAOYSA-N
XLogP2.36
TPSA141.81 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-amino-6-(1-benzylpyrazol-4-yl)pyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 3-[[4-amino-6-(1-benzylpyrazol-4-yl)pyrimidin-2-yl]amino]benzenesulfonamide (CID 171344828) is 3-[[4-amino-6-(1-benzylpyrazol-4-yl)pyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 3-[[4-amino-6-(1-benzylpyrazol-4-yl)pyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 3-[[4-amino-6-(1-benzylpyrazol-4-yl)pyrimidin-2-yl]amino]benzenesulfonamide is Nc1cc(-c2cnn(Cc3ccccc3)c2)nc(Nc2cccc(S(N)(=O)=O)c2)n1.
What is the InChIKey of 3-[[4-amino-6-(1-benzylpyrazol-4-yl)pyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is PFQGYPYWGOSNDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N7O2S/c21-19-10-18(15-11-23-27(13-15)12-14-5-2-1-3-6-14)25-20(26-19)24-16-7-4-8-17(9-16)30(22,28)29/h1-11,13H,12H2,(H2,22,28,29)(H3,21,24,25,26).
What are the key properties of 3-[[4-amino-6-(1-benzylpyrazol-4-yl)pyrimidin-2-yl]amino]benzenesulfonamide?
3-[[4-amino-6-(1-benzylpyrazol-4-yl)pyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 421.49 g/mol, XLogP of 2.36, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-amino-6-(1-benzylpyrazol-4-yl)pyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 171344828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).