N-[5-(2-amino-4-methylpyrido[2,3-d]pyrimidin-6-yl)-2-methoxy-3-pyridinyl]-4-cyanobenzenesulfonamide

C21H17N7O3S — CID 91755004

IUPACN-[5-(2-amino-4-methylpyrido[2,3-d]pyrimidin-6-yl)-2-methoxy-3-pyridinyl]-4-cyanobenzenesulfonamide
SMILESCOc1ncc(-c2cnc3nc(N)nc(C)c3c2)cc1NS(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C21H17N7O3S/c1-12-17-7-14(10-24-19(17)27-21(23)26-12)15-8-18(20(31-2)25-11-15)28-32(29,30)16-5-3-13(9-22)4-6-16/h3-8,10-11,28H,1-2H3,(H2,23,24,26,27)
InChIKeyJFSMZTDNJFICOR-UHFFFAOYSA-N
MW447.48 g/mol
LogP2.66
Rot. Bonds5

About N-[5-(2-amino-4-methylpyrido[2,3-d]pyrimidin-6-yl)-2-methoxy-3-pyridinyl]-4-cyanobenzenesulfonamide

N-[5-(2-amino-4-methylpyrido[2,3-d]pyrimidin-6-yl)-2-methoxy-3-pyridinyl]-4-cyanobenzenesulfonamide (PubChem CID 91755004) has the molecular formula C21H17N7O3S and a molecular weight of 447.48 g/mol. Its IUPAC name is N-[5-(2-amino-4-methylpyrido[2,3-d]pyrimidin-6-yl)-2-methoxy-3-pyridinyl]-4-cyanobenzenesulfonamide.

Molecular Properties

Compound NameN-[5-(2-amino-4-methylpyrido[2,3-d]pyrimidin-6-yl)-2-methoxy-3-pyridinyl]-4-cyanobenzenesulfonamide
PubChem CID91755004
Molecular FormulaC21H17N7O3S
Molecular Weight447.48 g/mol
Exact Mass447.11
IUPAC NameN-[5-(2-amino-4-methylpyrido[2,3-d]pyrimidin-6-yl)-2-methoxy-3-pyridinyl]-4-cyanobenzenesulfonamide
SMILESCOc1ncc(-c2cnc3nc(N)nc(C)c3c2)cc1NS(=O)(=O)c1ccc(C#N)cc1
InChIInChI=1S/C21H17N7O3S/c1-12-17-7-14(10-24-19(17)27-21(23)26-12)15-8-18(20(31-2)25-11-15)28-32(29,30)16-5-3-13(9-22)4-6-16/h3-8,10-11,28H,1-2H3,(H2,23,24,26,27)
InChIKeyJFSMZTDNJFICOR-UHFFFAOYSA-N
XLogP2.66
TPSA156.77 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.48
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2-amino-4-methylpyrido[2,3-d]pyrimidin-6-yl)-2-methoxy-3-pyridinyl]-4-cyanobenzenesulfonamide?
The IUPAC name of N-[5-(2-amino-4-methylpyrido[2,3-d]pyrimidin-6-yl)-2-methoxy-3-pyridinyl]-4-cyanobenzenesulfonamide (CID 91755004) is N-[5-(2-amino-4-methylpyrido[2,3-d]pyrimidin-6-yl)-2-methoxy-3-pyridinyl]-4-cyanobenzenesulfonamide.
What is the SMILES notation for N-[5-(2-amino-4-methylpyrido[2,3-d]pyrimidin-6-yl)-2-methoxy-3-pyridinyl]-4-cyanobenzenesulfonamide?
The canonical SMILES for N-[5-(2-amino-4-methylpyrido[2,3-d]pyrimidin-6-yl)-2-methoxy-3-pyridinyl]-4-cyanobenzenesulfonamide is COc1ncc(-c2cnc3nc(N)nc(C)c3c2)cc1NS(=O)(=O)c1ccc(C#N)cc1.
What is the InChIKey of N-[5-(2-amino-4-methylpyrido[2,3-d]pyrimidin-6-yl)-2-methoxy-3-pyridinyl]-4-cyanobenzenesulfonamide?
The InChIKey is JFSMZTDNJFICOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N7O3S/c1-12-17-7-14(10-24-19(17)27-21(23)26-12)15-8-18(20(31-2)25-11-15)28-32(29,30)16-5-3-13(9-22)4-6-16/h3-8,10-11,28H,1-2H3,(H2,23,24,26,27).
What are the key properties of N-[5-(2-amino-4-methylpyrido[2,3-d]pyrimidin-6-yl)-2-methoxy-3-pyridinyl]-4-cyanobenzenesulfonamide?
N-[5-(2-amino-4-methylpyrido[2,3-d]pyrimidin-6-yl)-2-methoxy-3-pyridinyl]-4-cyanobenzenesulfonamide has a molecular weight of 447.48 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-amino-4-methylpyrido[2,3-d]pyrimidin-6-yl)-2-methoxy-3-pyridinyl]-4-cyanobenzenesulfonamide is sourced from PubChem (CID 91755004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).