2-amino-4-[2-[[6-chloro-5-[[methyl(propan-2-yl)sulfamoyl]amino]-3-pyridinyl]amino]-3-pyridinyl]-6-methyl-1,3,5-triazine

C18H22ClN9O2S — CID 59548353

IUPAC2-amino-4-[2-[[6-chloro-5-[[methyl(propan-2-yl)sulfamoyl]amino]-3-pyridinyl]amino]-3-pyridinyl]-6-methyl-1,3,5-triazine
SMILESCc1nc(N)nc(-c2cccnc2Nc2cnc(Cl)c(NS(=O)(=O)N(C)C(C)C)c2)n1
InChIInChI=1S/C18H22ClN9O2S/c1-10(2)28(4)31(29,30)27-14-8-12(9-22-15(14)19)25-16-13(6-5-7-21-16)17-23-11(3)24-18(20)26-17/h5-10,27H,1-4H3,(H,21,25)(H2,20,23,24,26)
InChIKeyKRDRDADGCWRDPV-UHFFFAOYSA-N
MW463.96 g/mol
LogP2.61
Rot. Bonds7

About 2-amino-4-[2-[[6-chloro-5-[[methyl(propan-2-yl)sulfamoyl]amino]-3-pyridinyl]amino]-3-pyridinyl]-6-methyl-1,3,5-triazine

2-amino-4-[2-[[6-chloro-5-[[methyl(propan-2-yl)sulfamoyl]amino]-3-pyridinyl]amino]-3-pyridinyl]-6-methyl-1,3,5-triazine (PubChem CID 59548353) has the molecular formula C18H22ClN9O2S and a molecular weight of 463.96 g/mol. Its IUPAC name is 2-amino-4-[2-[[6-chloro-5-[[methyl(propan-2-yl)sulfamoyl]amino]-3-pyridinyl]amino]-3-pyridinyl]-6-methyl-1,3,5-triazine.

Molecular Properties

Compound Name2-amino-4-[2-[[6-chloro-5-[[methyl(propan-2-yl)sulfamoyl]amino]-3-pyridinyl]amino]-3-pyridinyl]-6-methyl-1,3,5-triazine
PubChem CID59548353
Molecular FormulaC18H22ClN9O2S
Molecular Weight463.96 g/mol
Exact Mass463.13
IUPAC Name2-amino-4-[2-[[6-chloro-5-[[methyl(propan-2-yl)sulfamoyl]amino]-3-pyridinyl]amino]-3-pyridinyl]-6-methyl-1,3,5-triazine
SMILESCc1nc(N)nc(-c2cccnc2Nc2cnc(Cl)c(NS(=O)(=O)N(C)C(C)C)c2)n1
InChIInChI=1S/C18H22ClN9O2S/c1-10(2)28(4)31(29,30)27-14-8-12(9-22-15(14)19)25-16-13(6-5-7-21-16)17-23-11(3)24-18(20)26-17/h5-10,27H,1-4H3,(H,21,25)(H2,20,23,24,26)
InChIKeyKRDRDADGCWRDPV-UHFFFAOYSA-N
XLogP2.61
TPSA151.91 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.96
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[2-[[6-chloro-5-[[methyl(propan-2-yl)sulfamoyl]amino]-3-pyridinyl]amino]-3-pyridinyl]-6-methyl-1,3,5-triazine?
The IUPAC name of 2-amino-4-[2-[[6-chloro-5-[[methyl(propan-2-yl)sulfamoyl]amino]-3-pyridinyl]amino]-3-pyridinyl]-6-methyl-1,3,5-triazine (CID 59548353) is 2-amino-4-[2-[[6-chloro-5-[[methyl(propan-2-yl)sulfamoyl]amino]-3-pyridinyl]amino]-3-pyridinyl]-6-methyl-1,3,5-triazine.
What is the SMILES notation for 2-amino-4-[2-[[6-chloro-5-[[methyl(propan-2-yl)sulfamoyl]amino]-3-pyridinyl]amino]-3-pyridinyl]-6-methyl-1,3,5-triazine?
The canonical SMILES for 2-amino-4-[2-[[6-chloro-5-[[methyl(propan-2-yl)sulfamoyl]amino]-3-pyridinyl]amino]-3-pyridinyl]-6-methyl-1,3,5-triazine is Cc1nc(N)nc(-c2cccnc2Nc2cnc(Cl)c(NS(=O)(=O)N(C)C(C)C)c2)n1.
What is the InChIKey of 2-amino-4-[2-[[6-chloro-5-[[methyl(propan-2-yl)sulfamoyl]amino]-3-pyridinyl]amino]-3-pyridinyl]-6-methyl-1,3,5-triazine?
The InChIKey is KRDRDADGCWRDPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN9O2S/c1-10(2)28(4)31(29,30)27-14-8-12(9-22-15(14)19)25-16-13(6-5-7-21-16)17-23-11(3)24-18(20)26-17/h5-10,27H,1-4H3,(H,21,25)(H2,20,23,24,26).
What are the key properties of 2-amino-4-[2-[[6-chloro-5-[[methyl(propan-2-yl)sulfamoyl]amino]-3-pyridinyl]amino]-3-pyridinyl]-6-methyl-1,3,5-triazine?
2-amino-4-[2-[[6-chloro-5-[[methyl(propan-2-yl)sulfamoyl]amino]-3-pyridinyl]amino]-3-pyridinyl]-6-methyl-1,3,5-triazine has a molecular weight of 463.96 g/mol, XLogP of 2.61, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[2-[[6-chloro-5-[[methyl(propan-2-yl)sulfamoyl]amino]-3-pyridinyl]amino]-3-pyridinyl]-6-methyl-1,3,5-triazine is sourced from PubChem (CID 59548353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).