2-amino-4-[2-[[6-chloro-5-(dimethylsulfamoylamino)-3-pyridinyl]amino]-5-methoxy-3-pyridinyl]-6-methyl-1,3,5-triazine

C17H20ClN9O3S — CID 59548419

IUPAC2-amino-4-[2-[[6-chloro-5-(dimethylsulfamoylamino)-3-pyridinyl]amino]-5-methoxy-3-pyridinyl]-6-methyl-1,3,5-triazine
SMILESCOc1cnc(Nc2cnc(Cl)c(NS(=O)(=O)N(C)C)c2)c(-c2nc(C)nc(N)n2)c1
InChIInChI=1S/C17H20ClN9O3S/c1-9-22-16(25-17(19)23-9)12-6-11(30-4)8-21-15(12)24-10-5-13(14(18)20-7-10)26-31(28,29)27(2)3/h5-8,26H,1-4H3,(H,21,24)(H2,19,22,23,25)
InChIKeyBHEMPSVJQFJQIN-UHFFFAOYSA-N
MW465.93 g/mol
LogP1.84
Rot. Bonds7

About 2-amino-4-[2-[[6-chloro-5-(dimethylsulfamoylamino)-3-pyridinyl]amino]-5-methoxy-3-pyridinyl]-6-methyl-1,3,5-triazine

2-amino-4-[2-[[6-chloro-5-(dimethylsulfamoylamino)-3-pyridinyl]amino]-5-methoxy-3-pyridinyl]-6-methyl-1,3,5-triazine (PubChem CID 59548419) has the molecular formula C17H20ClN9O3S and a molecular weight of 465.93 g/mol. Its IUPAC name is 2-amino-4-[2-[[6-chloro-5-(dimethylsulfamoylamino)-3-pyridinyl]amino]-5-methoxy-3-pyridinyl]-6-methyl-1,3,5-triazine.

Molecular Properties

Compound Name2-amino-4-[2-[[6-chloro-5-(dimethylsulfamoylamino)-3-pyridinyl]amino]-5-methoxy-3-pyridinyl]-6-methyl-1,3,5-triazine
PubChem CID59548419
Molecular FormulaC17H20ClN9O3S
Molecular Weight465.93 g/mol
Exact Mass465.11
IUPAC Name2-amino-4-[2-[[6-chloro-5-(dimethylsulfamoylamino)-3-pyridinyl]amino]-5-methoxy-3-pyridinyl]-6-methyl-1,3,5-triazine
SMILESCOc1cnc(Nc2cnc(Cl)c(NS(=O)(=O)N(C)C)c2)c(-c2nc(C)nc(N)n2)c1
InChIInChI=1S/C17H20ClN9O3S/c1-9-22-16(25-17(19)23-9)12-6-11(30-4)8-21-15(12)24-10-5-13(14(18)20-7-10)26-31(28,29)27(2)3/h5-8,26H,1-4H3,(H,21,24)(H2,19,22,23,25)
InChIKeyBHEMPSVJQFJQIN-UHFFFAOYSA-N
XLogP1.84
TPSA161.14 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.93
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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-(dimethylsulfamoylamino)-3-pyridinyl]amino]-5-methoxy-3-pyridinyl]-6-methyl-1,3,5-triazine?
The IUPAC name of 2-amino-4-[2-[[6-chloro-5-(dimethylsulfamoylamino)-3-pyridinyl]amino]-5-methoxy-3-pyridinyl]-6-methyl-1,3,5-triazine (CID 59548419) is 2-amino-4-[2-[[6-chloro-5-(dimethylsulfamoylamino)-3-pyridinyl]amino]-5-methoxy-3-pyridinyl]-6-methyl-1,3,5-triazine.
What is the SMILES notation for 2-amino-4-[2-[[6-chloro-5-(dimethylsulfamoylamino)-3-pyridinyl]amino]-5-methoxy-3-pyridinyl]-6-methyl-1,3,5-triazine?
The canonical SMILES for 2-amino-4-[2-[[6-chloro-5-(dimethylsulfamoylamino)-3-pyridinyl]amino]-5-methoxy-3-pyridinyl]-6-methyl-1,3,5-triazine is COc1cnc(Nc2cnc(Cl)c(NS(=O)(=O)N(C)C)c2)c(-c2nc(C)nc(N)n2)c1.
What is the InChIKey of 2-amino-4-[2-[[6-chloro-5-(dimethylsulfamoylamino)-3-pyridinyl]amino]-5-methoxy-3-pyridinyl]-6-methyl-1,3,5-triazine?
The InChIKey is BHEMPSVJQFJQIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN9O3S/c1-9-22-16(25-17(19)23-9)12-6-11(30-4)8-21-15(12)24-10-5-13(14(18)20-7-10)26-31(28,29)27(2)3/h5-8,26H,1-4H3,(H,21,24)(H2,19,22,23,25).
What are the key properties of 2-amino-4-[2-[[6-chloro-5-(dimethylsulfamoylamino)-3-pyridinyl]amino]-5-methoxy-3-pyridinyl]-6-methyl-1,3,5-triazine?
2-amino-4-[2-[[6-chloro-5-(dimethylsulfamoylamino)-3-pyridinyl]amino]-5-methoxy-3-pyridinyl]-6-methyl-1,3,5-triazine has a molecular weight of 465.93 g/mol, XLogP of 1.84, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[2-[[6-chloro-5-(dimethylsulfamoylamino)-3-pyridinyl]amino]-5-methoxy-3-pyridinyl]-6-methyl-1,3,5-triazine is sourced from PubChem (CID 59548419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).