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

C21H17F3N6O3S — CID 118321327

IUPACN-[5-(2-amino-4-methylpyrido[2,3-d]pyrimidin-6-yl)-2-methoxy-3-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCOc1ncc(-c2cnc3nc(N)nc(C)c3c2)cc1NS(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H17F3N6O3S/c1-11-16-7-12(9-26-18(16)29-20(25)28-11)13-8-17(19(33-2)27-10-13)30-34(31,32)15-5-3-14(4-6-15)21(22,23)24/h3-10,30H,1-2H3,(H2,25,26,28,29)
InChIKeyKQEBASQDUJBNAH-UHFFFAOYSA-N
MW490.47 g/mol
LogP3.81
Rot. Bonds5

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

N-[5-(2-amino-4-methylpyrido[2,3-d]pyrimidin-6-yl)-2-methoxy-3-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide (PubChem CID 118321327) has the molecular formula C21H17F3N6O3S and a molecular weight of 490.47 g/mol. Its IUPAC name is N-[5-(2-amino-4-methylpyrido[2,3-d]pyrimidin-6-yl)-2-methoxy-3-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[5-(2-amino-4-methylpyrido[2,3-d]pyrimidin-6-yl)-2-methoxy-3-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide
PubChem CID118321327
Molecular FormulaC21H17F3N6O3S
Molecular Weight490.47 g/mol
Exact Mass490.10
IUPAC NameN-[5-(2-amino-4-methylpyrido[2,3-d]pyrimidin-6-yl)-2-methoxy-3-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide
SMILESCOc1ncc(-c2cnc3nc(N)nc(C)c3c2)cc1NS(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C21H17F3N6O3S/c1-11-16-7-12(9-26-18(16)29-20(25)28-11)13-8-17(19(33-2)27-10-13)30-34(31,32)15-5-3-14(4-6-15)21(22,23)24/h3-10,30H,1-2H3,(H2,25,26,28,29)
InChIKeyKQEBASQDUJBNAH-UHFFFAOYSA-N
XLogP3.81
TPSA132.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.47
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[5-(2-amino-4-methylpyrido[2,3-d]pyrimidin-6-yl)-2-methoxy-3-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide (CID 118321327) is N-[5-(2-amino-4-methylpyrido[2,3-d]pyrimidin-6-yl)-2-methoxy-3-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[5-(2-amino-4-methylpyrido[2,3-d]pyrimidin-6-yl)-2-methoxy-3-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[5-(2-amino-4-methylpyrido[2,3-d]pyrimidin-6-yl)-2-methoxy-3-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide is COc1ncc(-c2cnc3nc(N)nc(C)c3c2)cc1NS(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[5-(2-amino-4-methylpyrido[2,3-d]pyrimidin-6-yl)-2-methoxy-3-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide?
The InChIKey is KQEBASQDUJBNAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N6O3S/c1-11-16-7-12(9-26-18(16)29-20(25)28-11)13-8-17(19(33-2)27-10-13)30-34(31,32)15-5-3-14(4-6-15)21(22,23)24/h3-10,30H,1-2H3,(H2,25,26,28,29).
What are the key properties of N-[5-(2-amino-4-methylpyrido[2,3-d]pyrimidin-6-yl)-2-methoxy-3-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide?
N-[5-(2-amino-4-methylpyrido[2,3-d]pyrimidin-6-yl)-2-methoxy-3-pyridinyl]-4-(trifluoromethyl)benzenesulfonamide has a molecular weight of 490.47 g/mol, XLogP of 3.81, 5 rotatable bonds, 2 hydrogen bond donors, and 8 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-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 118321327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).