N-[3-[4-amino-2-(6-amino-5-methyl-3-pyridinyl)pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide;ethoxyethane

C26H31F2N7O3S — CID 159532675

IUPACN-[3-[4-amino-2-(6-amino-5-methyl-3-pyridinyl)pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide;ethoxyethane
SMILESCCOCC.Cc1cc(-c2nc(N)c3nc(-c4cccc(NS(=O)(=O)CCCF)c4F)ccc3n2)cnc1N
InChIInChI=1S/C22H21F2N7O2S.C4H10O/c1-12-10-13(11-27-20(12)25)22-29-17-7-6-15(28-19(17)21(26)30-22)14-4-2-5-16(18(14)24)31-34(32,33)9-3-8-23;1-3-5-4-2/h2,4-7,10-11,31H,3,8-9H2,1H3,(H2,25,27)(H2,26,29,30);3-4H2,1-2H3
InChIKeyMDESYYNGRQAJKA-UHFFFAOYSA-N
MW559.64 g/mol
LogP4.51
Rot. Bonds9

About N-[3-[4-amino-2-(6-amino-5-methyl-3-pyridinyl)pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide;ethoxyethane

N-[3-[4-amino-2-(6-amino-5-methyl-3-pyridinyl)pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide;ethoxyethane (PubChem CID 159532675) has the molecular formula C26H31F2N7O3S and a molecular weight of 559.64 g/mol. Its IUPAC name is N-[3-[4-amino-2-(6-amino-5-methyl-3-pyridinyl)pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide;ethoxyethane.

Molecular Properties

Compound NameN-[3-[4-amino-2-(6-amino-5-methyl-3-pyridinyl)pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide;ethoxyethane
PubChem CID159532675
Molecular FormulaC26H31F2N7O3S
Molecular Weight559.64 g/mol
Exact Mass559.22
IUPAC NameN-[3-[4-amino-2-(6-amino-5-methyl-3-pyridinyl)pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide;ethoxyethane
SMILESCCOCC.Cc1cc(-c2nc(N)c3nc(-c4cccc(NS(=O)(=O)CCCF)c4F)ccc3n2)cnc1N
InChIInChI=1S/C22H21F2N7O2S.C4H10O/c1-12-10-13(11-27-20(12)25)22-29-17-7-6-15(28-19(17)21(26)30-22)14-4-2-5-16(18(14)24)31-34(32,33)9-3-8-23;1-3-5-4-2/h2,4-7,10-11,31H,3,8-9H2,1H3,(H2,25,27)(H2,26,29,30);3-4H2,1-2H3
InChIKeyMDESYYNGRQAJKA-UHFFFAOYSA-N
XLogP4.51
TPSA159.00 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.64
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-amino-2-(6-amino-5-methyl-3-pyridinyl)pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide;ethoxyethane?
The IUPAC name of N-[3-[4-amino-2-(6-amino-5-methyl-3-pyridinyl)pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide;ethoxyethane (CID 159532675) is N-[3-[4-amino-2-(6-amino-5-methyl-3-pyridinyl)pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide;ethoxyethane.
What is the SMILES notation for N-[3-[4-amino-2-(6-amino-5-methyl-3-pyridinyl)pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide;ethoxyethane?
The canonical SMILES for N-[3-[4-amino-2-(6-amino-5-methyl-3-pyridinyl)pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide;ethoxyethane is CCOCC.Cc1cc(-c2nc(N)c3nc(-c4cccc(NS(=O)(=O)CCCF)c4F)ccc3n2)cnc1N.
What is the InChIKey of N-[3-[4-amino-2-(6-amino-5-methyl-3-pyridinyl)pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide;ethoxyethane?
The InChIKey is MDESYYNGRQAJKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F2N7O2S.C4H10O/c1-12-10-13(11-27-20(12)25)22-29-17-7-6-15(28-19(17)21(26)30-22)14-4-2-5-16(18(14)24)31-34(32,33)9-3-8-23;1-3-5-4-2/h2,4-7,10-11,31H,3,8-9H2,1H3,(H2,25,27)(H2,26,29,30);3-4H2,1-2H3.
What are the key properties of N-[3-[4-amino-2-(6-amino-5-methyl-3-pyridinyl)pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide;ethoxyethane?
N-[3-[4-amino-2-(6-amino-5-methyl-3-pyridinyl)pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide;ethoxyethane has a molecular weight of 559.64 g/mol, XLogP of 4.51, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-amino-2-(6-amino-5-methyl-3-pyridinyl)pyrido[3,2-d]pyrimidin-6-yl]-2-fluorophenyl]-3-fluoropropane-1-sulfonamide;ethoxyethane is sourced from PubChem (CID 159532675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).