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

C19H25N9O2S — CID 58976922

IUPAC4-[[5-amino-1-[6-[cyclopropylmethyl(propyl)amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide
SMILESCCCN(CC1CC1)c1cc(-n2nc(Nc3ccc(S(N)(=O)=O)cc3)nc2N)ncn1
InChIInChI=1S/C19H25N9O2S/c1-2-9-27(11-13-3-4-13)16-10-17(23-12-22-16)28-18(20)25-19(26-28)24-14-5-7-15(8-6-14)31(21,29)30/h5-8,10,12-13H,2-4,9,11H2,1H3,(H2,21,29,30)(H3,20,24,25,26)
InChIKeyYKZGHNLKYWEEQZ-UHFFFAOYSA-N
MW443.54 g/mol
LogP1.66
Rot. Bonds9

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

4-[[5-amino-1-[6-[cyclopropylmethyl(propyl)amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide (PubChem CID 58976922) has the molecular formula C19H25N9O2S and a molecular weight of 443.54 g/mol. Its IUPAC name is 4-[[5-amino-1-[6-[cyclopropylmethyl(propyl)amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name4-[[5-amino-1-[6-[cyclopropylmethyl(propyl)amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide
PubChem CID58976922
Molecular FormulaC19H25N9O2S
Molecular Weight443.54 g/mol
Exact Mass443.19
IUPAC Name4-[[5-amino-1-[6-[cyclopropylmethyl(propyl)amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide
SMILESCCCN(CC1CC1)c1cc(-n2nc(Nc3ccc(S(N)(=O)=O)cc3)nc2N)ncn1
InChIInChI=1S/C19H25N9O2S/c1-2-9-27(11-13-3-4-13)16-10-17(23-12-22-16)28-18(20)25-19(26-28)24-14-5-7-15(8-6-14)31(21,29)30/h5-8,10,12-13H,2-4,9,11H2,1H3,(H2,21,29,30)(H3,20,24,25,26)
InChIKeyYKZGHNLKYWEEQZ-UHFFFAOYSA-N
XLogP1.66
TPSA157.94 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 51.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-amino-1-[6-[cyclopropylmethyl(propyl)amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide?
The IUPAC name of 4-[[5-amino-1-[6-[cyclopropylmethyl(propyl)amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide (CID 58976922) is 4-[[5-amino-1-[6-[cyclopropylmethyl(propyl)amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide.
What is the SMILES notation for 4-[[5-amino-1-[6-[cyclopropylmethyl(propyl)amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide?
The canonical SMILES for 4-[[5-amino-1-[6-[cyclopropylmethyl(propyl)amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide is CCCN(CC1CC1)c1cc(-n2nc(Nc3ccc(S(N)(=O)=O)cc3)nc2N)ncn1.
What is the InChIKey of 4-[[5-amino-1-[6-[cyclopropylmethyl(propyl)amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide?
The InChIKey is YKZGHNLKYWEEQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N9O2S/c1-2-9-27(11-13-3-4-13)16-10-17(23-12-22-16)28-18(20)25-19(26-28)24-14-5-7-15(8-6-14)31(21,29)30/h5-8,10,12-13H,2-4,9,11H2,1H3,(H2,21,29,30)(H3,20,24,25,26).
What are the key properties of 4-[[5-amino-1-[6-[cyclopropylmethyl(propyl)amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide?
4-[[5-amino-1-[6-[cyclopropylmethyl(propyl)amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide has a molecular weight of 443.54 g/mol, XLogP of 1.66, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-amino-1-[6-[cyclopropylmethyl(propyl)amino]pyrimidin-4-yl]-1,2,4-triazol-3-yl]amino]benzenesulfonamide is sourced from PubChem (CID 58976922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).