4-[[5-amino-1-[6-[benzyl(pyrrolidin-3-yl)amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide

C23H26N10O2S — CID 58976693

IUPAC4-[[5-amino-1-[6-[benzyl(pyrrolidin-3-yl)amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide
SMILESNc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1-c1cc(N(Cc2ccccc2)C2CCNC2)ncn1
InChIInChI=1S/C23H26N10O2S/c24-22-30-23(29-17-6-8-19(9-7-17)36(25,34)35)31-33(22)21-12-20(27-15-28-21)32(18-10-11-26-13-18)14-16-4-2-1-3-5-16/h1-9,12,15,18,26H,10-11,13-14H2,(H2,25,34,35)(H3,24,29,30,31)
InChIKeyZQLXAYCTWMYZRR-UHFFFAOYSA-N
MW506.60 g/mol
LogP1.40
Rot. Bonds8

About 4-[[5-amino-1-[6-[benzyl(pyrrolidin-3-yl)amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide

4-[[5-amino-1-[6-[benzyl(pyrrolidin-3-yl)amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide (PubChem CID 58976693) has the molecular formula C23H26N10O2S and a molecular weight of 506.60 g/mol. Its IUPAC name is 4-[[5-amino-1-[6-[benzyl(pyrrolidin-3-yl)amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[5-amino-1-[6-[benzyl(pyrrolidin-3-yl)amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide
PubChem CID58976693
Molecular FormulaC23H26N10O2S
Molecular Weight506.60 g/mol
Exact Mass506.20
IUPAC Name4-[[5-amino-1-[6-[benzyl(pyrrolidin-3-yl)amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide
SMILESNc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1-c1cc(N(Cc2ccccc2)C2CCNC2)ncn1
InChIInChI=1S/C23H26N10O2S/c24-22-30-23(29-17-6-8-19(9-7-17)36(25,34)35)31-33(22)21-12-20(27-15-28-21)32(18-10-11-26-13-18)14-16-4-2-1-3-5-16/h1-9,12,15,18,26H,10-11,13-14H2,(H2,25,34,35)(H3,24,29,30,31)
InChIKeyZQLXAYCTWMYZRR-UHFFFAOYSA-N
XLogP1.40
TPSA169.97 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.60
LogP ≤ 51.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-amino-1-[6-[benzyl(pyrrolidin-3-yl)amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide?
The IUPAC name of 4-[[5-amino-1-[6-[benzyl(pyrrolidin-3-yl)amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide (CID 58976693) is 4-[[5-amino-1-[6-[benzyl(pyrrolidin-3-yl)amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[5-amino-1-[6-[benzyl(pyrrolidin-3-yl)amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[5-amino-1-[6-[benzyl(pyrrolidin-3-yl)amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide is Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1-c1cc(N(Cc2ccccc2)C2CCNC2)ncn1.
What is the InChIKey of 4-[[5-amino-1-[6-[benzyl(pyrrolidin-3-yl)amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide?
The InChIKey is ZQLXAYCTWMYZRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N10O2S/c24-22-30-23(29-17-6-8-19(9-7-17)36(25,34)35)31-33(22)21-12-20(27-15-28-21)32(18-10-11-26-13-18)14-16-4-2-1-3-5-16/h1-9,12,15,18,26H,10-11,13-14H2,(H2,25,34,35)(H3,24,29,30,31).
What are the key properties of 4-[[5-amino-1-[6-[benzyl(pyrrolidin-3-yl)amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide?
4-[[5-amino-1-[6-[benzyl(pyrrolidin-3-yl)amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide has a molecular weight of 506.60 g/mol, XLogP of 1.40, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-amino-1-[6-[benzyl(pyrrolidin-3-yl)amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide is sourced from PubChem (CID 58976693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).