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

C16H20N10O2S — CID 58976569

IUPAC4-[[5-amino-1-[6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide
SMILESNc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1-c1cc(NC2CCNC2)ncn1
InChIInChI=1S/C16H20N10O2S/c17-15-24-16(23-10-1-3-12(4-2-10)29(18,27)28)25-26(15)14-7-13(20-9-21-14)22-11-5-6-19-8-11/h1-4,7,9,11,19H,5-6,8H2,(H2,18,27,28)(H,20,21,22)(H3,17,23,24,25)
InChIKeyYTEGRAZTHGQNAN-UHFFFAOYSA-N
MW416.47 g/mol
LogP-0.20
Rot. Bonds6

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

4-[[5-amino-1-[6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide (PubChem CID 58976569) has the molecular formula C16H20N10O2S and a molecular weight of 416.47 g/mol. Its IUPAC name is 4-[[5-amino-1-[6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[5-amino-1-[6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide
PubChem CID58976569
Molecular FormulaC16H20N10O2S
Molecular Weight416.47 g/mol
Exact Mass416.15
IUPAC Name4-[[5-amino-1-[6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide
SMILESNc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1-c1cc(NC2CCNC2)ncn1
InChIInChI=1S/C16H20N10O2S/c17-15-24-16(23-10-1-3-12(4-2-10)29(18,27)28)25-26(15)14-7-13(20-9-21-14)22-11-5-6-19-8-11/h1-4,7,9,11,19H,5-6,8H2,(H2,18,27,28)(H,20,21,22)(H3,17,23,24,25)
InChIKeyYTEGRAZTHGQNAN-UHFFFAOYSA-N
XLogP-0.20
TPSA178.76 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.47
LogP ≤ 5-0.20
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze 4-[[5-amino-1-[6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide with MolForge

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Related Compounds

4-[[5-amino-1-[5-methoxy-6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[5-prop-2-enyl-6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[[(3R)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide;4-[[5-amino-1-[6-[[(3S)-pyrrolidin-3-yl]amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide
CID 160550234
4-[[5-amino-1-[6-(cyclopentylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]-N-methylbenzamide
CID 123644706
4-[[5-amino-1-[6-[cyclopropylmethyl(propyl)amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide
CID 58976922
1-(6-anilinopyrimidin-4-yl)-3-N-cyclohexyl-1,2,4-triazole-3,5-diamine
CID 58976376
6-N-cyclobutyl-4-N-pyrrolidin-3-ylpyrimidine-4,6-diamine
CID 115264180
3-nitroso-4-[[(3R)-pyrrolidin-3-yl]amino]benzenesulfonamide
CID 174853097
1-(6-anilinopyrimidin-4-yl)-3-N-[4-(diethylamino)phenyl]-1,2,4-triazole-3,5-diamine
CID 58976761
1-[5-methoxy-6-[[(3R)-piperidin-3-yl]amino]pyrimidin-4-yl]-3-N-[4-(trifluoromethyl)phenyl]-1,2,4-triazole-3,5-diamine
CID 58676750
4-[[5-amino-1-(3-chloro-1,2,4-thiadiazol-5-yl)-1,2,4-triazol-3-yl]amino]benzenesulfonamide
CID 58976364
1-[3-[[5-amino-1-(6-anilinopyrimidin-4-yl)-1,2,4-triazol-3-yl]amino]phenyl]ethanone
CID 58976391
6-chloro-N-[(3R)-pyrrolidin-3-yl]pyrimidin-4-amine
CID 71639835
3-[4-[6-[5-amino-3-(4-piperazin-1-ylanilino)-1,2,4-triazol-1-yl]pyrimidin-4-yl]-1,4-diazepan-1-yl]-3-oxopropanenitrile
CID 58613341

Frequently Asked Questions

What is the IUPAC name of 4-[[5-amino-1-[6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide?
The IUPAC name of 4-[[5-amino-1-[6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide (CID 58976569) is 4-[[5-amino-1-[6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[5-amino-1-[6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[5-amino-1-[6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide is Nc1nc(Nc2ccc(S(N)(=O)=O)cc2)nn1-c1cc(NC2CCNC2)ncn1.
What is the InChIKey of 4-[[5-amino-1-[6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide?
The InChIKey is YTEGRAZTHGQNAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N10O2S/c17-15-24-16(23-10-1-3-12(4-2-10)29(18,27)28)25-26(15)14-7-13(20-9-21-14)22-11-5-6-19-8-11/h1-4,7,9,11,19H,5-6,8H2,(H2,18,27,28)(H,20,21,22)(H3,17,23,24,25).
What are the key properties of 4-[[5-amino-1-[6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide?
4-[[5-amino-1-[6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide has a molecular weight of 416.47 g/mol, XLogP of -0.20, 6 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-amino-1-[6-(pyrrolidin-3-ylamino)pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide is sourced from PubChem (CID 58976569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).