3-[[4-(3a,7a-dihydro-1H-indol-4-yl)-5-aminopyrimidin-2-yl]amino]benzenesulfonamide

C18H18N6O2S — CID 24957349

IUPAC3-[[4-(3a,7a-dihydro-1H-indol-4-yl)-5-aminopyrimidin-2-yl]amino]benzenesulfonamide
SMILESNc1cnc(Nc2cccc(S(N)(=O)=O)c2)nc1C1=CC=CC2NC=CC12
InChIInChI=1S/C18H18N6O2S/c19-15-10-22-18(23-11-3-1-4-12(9-11)27(20,25)26)24-17(15)14-5-2-6-16-13(14)7-8-21-16/h1-10,13,16,21H,19H2,(H2,20,25,26)(H,22,23,24)
InChIKeyKVVQXYIJOPYARX-UHFFFAOYSA-N
MW382.45 g/mol
LogP1.50
Rot. Bonds4

About 3-[[4-(3a,7a-dihydro-1H-indol-4-yl)-5-aminopyrimidin-2-yl]amino]benzenesulfonamide

3-[[4-(3a,7a-dihydro-1H-indol-4-yl)-5-aminopyrimidin-2-yl]amino]benzenesulfonamide (PubChem CID 24957349) has the molecular formula C18H18N6O2S and a molecular weight of 382.45 g/mol. Its IUPAC name is 3-[[4-(3a,7a-dihydro-1H-indol-4-yl)-5-aminopyrimidin-2-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name3-[[4-(3a,7a-dihydro-1H-indol-4-yl)-5-aminopyrimidin-2-yl]amino]benzenesulfonamide
PubChem CID24957349
Molecular FormulaC18H18N6O2S
Molecular Weight382.45 g/mol
Exact Mass382.12
IUPAC Name3-[[4-(3a,7a-dihydro-1H-indol-4-yl)-5-aminopyrimidin-2-yl]amino]benzenesulfonamide
SMILESNc1cnc(Nc2cccc(S(N)(=O)=O)c2)nc1C1=CC=CC2NC=CC12
InChIInChI=1S/C18H18N6O2S/c19-15-10-22-18(23-11-3-1-4-12(9-11)27(20,25)26)24-17(15)14-5-2-6-16-13(14)7-8-21-16/h1-10,13,16,21H,19H2,(H2,20,25,26)(H,22,23,24)
InChIKeyKVVQXYIJOPYARX-UHFFFAOYSA-N
XLogP1.50
TPSA136.02 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 51.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(5-methylpyrimidin-2-yl)amino]benzenesulfonamide
CID 153326122
3-[[4-(3-aminoanilino)-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
CID 59174760
3-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-ylamino)benzenesulfonamide
CID 11405920
3-[[4-(5-amino-1H-benzimidazol-4-yl)pyrimidin-2-yl]amino]benzenesulfonamide;ethane
CID 143712190
3-[(10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-4-yl)amino]benzenesulfonamide
CID 155209079
3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzenesulfonamide
CID 14347156
3-[[5-amino-4-[(2,2-dimethyl-3-oxo-4H-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 68977585
3-[[5-methyl-4-(7H-pyrrolo[2,3-c]pyridazin-4-yl)pyrimidin-2-yl]amino]benzenesulfonamide
CID 59279658
3-[[4-[(1-cyclopropylsulfonyl-2,3-dihydro-1H-isoindol-5-yl)amino]-5-methylpyrimidin-2-yl]amino]benzenesulfonamide
CID 69262667
3-[(5-methoxy-4-piperazin-1-ylpyrimidin-2-yl)amino]benzenesulfonamide
CID 171849376
3-[[3-(3,4,5-trimethoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]benzenesulfonamide
CID 11662521
3-[[4-[(2-cyclopropylsulfonyl-1,3-dihydroisoindol-5-yl)amino]-5-fluoropyrimidin-2-yl]amino]benzenesulfonamide
CID 69262841

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3a,7a-dihydro-1H-indol-4-yl)-5-aminopyrimidin-2-yl]amino]benzenesulfonamide?
The IUPAC name of 3-[[4-(3a,7a-dihydro-1H-indol-4-yl)-5-aminopyrimidin-2-yl]amino]benzenesulfonamide (CID 24957349) is 3-[[4-(3a,7a-dihydro-1H-indol-4-yl)-5-aminopyrimidin-2-yl]amino]benzenesulfonamide.
What is the SMILES notation for 3-[[4-(3a,7a-dihydro-1H-indol-4-yl)-5-aminopyrimidin-2-yl]amino]benzenesulfonamide?
The canonical SMILES for 3-[[4-(3a,7a-dihydro-1H-indol-4-yl)-5-aminopyrimidin-2-yl]amino]benzenesulfonamide is Nc1cnc(Nc2cccc(S(N)(=O)=O)c2)nc1C1=CC=CC2NC=CC12.
What is the InChIKey of 3-[[4-(3a,7a-dihydro-1H-indol-4-yl)-5-aminopyrimidin-2-yl]amino]benzenesulfonamide?
The InChIKey is KVVQXYIJOPYARX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O2S/c19-15-10-22-18(23-11-3-1-4-12(9-11)27(20,25)26)24-17(15)14-5-2-6-16-13(14)7-8-21-16/h1-10,13,16,21H,19H2,(H2,20,25,26)(H,22,23,24).
What are the key properties of 3-[[4-(3a,7a-dihydro-1H-indol-4-yl)-5-aminopyrimidin-2-yl]amino]benzenesulfonamide?
3-[[4-(3a,7a-dihydro-1H-indol-4-yl)-5-aminopyrimidin-2-yl]amino]benzenesulfonamide has a molecular weight of 382.45 g/mol, XLogP of 1.50, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3a,7a-dihydro-1H-indol-4-yl)-5-aminopyrimidin-2-yl]amino]benzenesulfonamide is sourced from PubChem (CID 24957349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).