1-[4-(4-amino-6,7-dimethylimidazo[4,5-c]pyridin-1-yl)butyl]-3-(benzenesulfonyl)urea

C19H24N6O3S — CID 22729700

IUPAC1-[4-(4-amino-6,7-dimethylimidazo[4,5-c]pyridin-1-yl)butyl]-3-(benzenesulfonyl)urea
SMILESCc1nc(N)c2ncn(CCCCNC(=O)NS(=O)(=O)c3ccccc3)c2c1C
InChIInChI=1S/C19H24N6O3S/c1-13-14(2)23-18(20)16-17(13)25(12-22-16)11-7-6-10-21-19(26)24-29(27,28)15-8-4-3-5-9-15/h3-5,8-9,12H,6-7,10-11H2,1-2H3,(H2,20,23)(H2,21,24,26)
InChIKeyWVRFBYZNAPIVHB-UHFFFAOYSA-N
MW416.51 g/mol
LogP2.10
Rot. Bonds7

About 1-[4-(4-amino-6,7-dimethylimidazo[4,5-c]pyridin-1-yl)butyl]-3-(benzenesulfonyl)urea

1-[4-(4-amino-6,7-dimethylimidazo[4,5-c]pyridin-1-yl)butyl]-3-(benzenesulfonyl)urea (PubChem CID 22729700) has the molecular formula C19H24N6O3S and a molecular weight of 416.51 g/mol. Its IUPAC name is 1-[4-(4-amino-6,7-dimethylimidazo[4,5-c]pyridin-1-yl)butyl]-3-(benzenesulfonyl)urea.

Molecular Properties

Compound Name1-[4-(4-amino-6,7-dimethylimidazo[4,5-c]pyridin-1-yl)butyl]-3-(benzenesulfonyl)urea
PubChem CID22729700
Molecular FormulaC19H24N6O3S
Molecular Weight416.51 g/mol
Exact Mass416.16
IUPAC Name1-[4-(4-amino-6,7-dimethylimidazo[4,5-c]pyridin-1-yl)butyl]-3-(benzenesulfonyl)urea
SMILESCc1nc(N)c2ncn(CCCCNC(=O)NS(=O)(=O)c3ccccc3)c2c1C
InChIInChI=1S/C19H24N6O3S/c1-13-14(2)23-18(20)16-17(13)25(12-22-16)11-7-6-10-21-19(26)24-29(27,28)15-8-4-3-5-9-15/h3-5,8-9,12H,6-7,10-11H2,1-2H3,(H2,20,23)(H2,21,24,26)
InChIKeyWVRFBYZNAPIVHB-UHFFFAOYSA-N
XLogP2.10
TPSA132.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 52.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-amino-6,7-dimethylimidazo[4,5-c]pyridin-1-yl)butyl]-3-(benzenesulfonyl)urea?
The IUPAC name of 1-[4-(4-amino-6,7-dimethylimidazo[4,5-c]pyridin-1-yl)butyl]-3-(benzenesulfonyl)urea (CID 22729700) is 1-[4-(4-amino-6,7-dimethylimidazo[4,5-c]pyridin-1-yl)butyl]-3-(benzenesulfonyl)urea.
What is the SMILES notation for 1-[4-(4-amino-6,7-dimethylimidazo[4,5-c]pyridin-1-yl)butyl]-3-(benzenesulfonyl)urea?
The canonical SMILES for 1-[4-(4-amino-6,7-dimethylimidazo[4,5-c]pyridin-1-yl)butyl]-3-(benzenesulfonyl)urea is Cc1nc(N)c2ncn(CCCCNC(=O)NS(=O)(=O)c3ccccc3)c2c1C.
What is the InChIKey of 1-[4-(4-amino-6,7-dimethylimidazo[4,5-c]pyridin-1-yl)butyl]-3-(benzenesulfonyl)urea?
The InChIKey is WVRFBYZNAPIVHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N6O3S/c1-13-14(2)23-18(20)16-17(13)25(12-22-16)11-7-6-10-21-19(26)24-29(27,28)15-8-4-3-5-9-15/h3-5,8-9,12H,6-7,10-11H2,1-2H3,(H2,20,23)(H2,21,24,26).
What are the key properties of 1-[4-(4-amino-6,7-dimethylimidazo[4,5-c]pyridin-1-yl)butyl]-3-(benzenesulfonyl)urea?
1-[4-(4-amino-6,7-dimethylimidazo[4,5-c]pyridin-1-yl)butyl]-3-(benzenesulfonyl)urea has a molecular weight of 416.51 g/mol, XLogP of 2.10, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-amino-6,7-dimethylimidazo[4,5-c]pyridin-1-yl)butyl]-3-(benzenesulfonyl)urea is sourced from PubChem (CID 22729700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).