7-methyl-6-[2-[4-(methylsulfonylmethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1H-[1,3]oxazolo[5,4-b]pyridin-2-one

C22H22N6O4S — CID 170324477

IUPAC7-methyl-6-[2-[4-(methylsulfonylmethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1H-[1,3]oxazolo[5,4-b]pyridin-2-one
SMILESCc1c(N2CCc3cnc(Nc4ccc(CS(C)(=O)=O)cc4)nc3C2)cnc2oc(=O)[nH]c12
InChIInChI=1S/C22H22N6O4S/c1-13-18(10-23-20-19(13)27-22(29)32-20)28-8-7-15-9-24-21(26-17(15)11-28)25-16-5-3-14(4-6-16)12-33(2,30)31/h3-6,9-10H,7-8,11-12H2,1-2H3,(H,27,29)(H,24,25,26)
InChIKeyPTODDGMNKIFPQO-UHFFFAOYSA-N
MW466.52 g/mol
LogP2.47
Rot. Bonds5

About 7-methyl-6-[2-[4-(methylsulfonylmethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1H-[1,3]oxazolo[5,4-b]pyridin-2-one

7-methyl-6-[2-[4-(methylsulfonylmethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1H-[1,3]oxazolo[5,4-b]pyridin-2-one (PubChem CID 170324477) has the molecular formula C22H22N6O4S and a molecular weight of 466.52 g/mol. Its IUPAC name is 7-methyl-6-[2-[4-(methylsulfonylmethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1H-[1,3]oxazolo[5,4-b]pyridin-2-one.

Molecular Properties

Compound Name7-methyl-6-[2-[4-(methylsulfonylmethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1H-[1,3]oxazolo[5,4-b]pyridin-2-one
PubChem CID170324477
Molecular FormulaC22H22N6O4S
Molecular Weight466.52 g/mol
Exact Mass466.14
IUPAC Name7-methyl-6-[2-[4-(methylsulfonylmethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1H-[1,3]oxazolo[5,4-b]pyridin-2-one
SMILESCc1c(N2CCc3cnc(Nc4ccc(CS(C)(=O)=O)cc4)nc3C2)cnc2oc(=O)[nH]c12
InChIInChI=1S/C22H22N6O4S/c1-13-18(10-23-20-19(13)27-22(29)32-20)28-8-7-15-9-24-21(26-17(15)11-28)25-16-5-3-14(4-6-16)12-33(2,30)31/h3-6,9-10H,7-8,11-12H2,1-2H3,(H,27,29)(H,24,25,26)
InChIKeyPTODDGMNKIFPQO-UHFFFAOYSA-N
XLogP2.47
TPSA134.08 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.52
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 7-methyl-6-[2-[4-(methylsulfonylmethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1H-[1,3]oxazolo[5,4-b]pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-6-[2-[4-(methylsulfonylmethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1H-[1,3]oxazolo[5,4-b]pyridin-2-one?
The IUPAC name of 7-methyl-6-[2-[4-(methylsulfonylmethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1H-[1,3]oxazolo[5,4-b]pyridin-2-one (CID 170324477) is 7-methyl-6-[2-[4-(methylsulfonylmethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1H-[1,3]oxazolo[5,4-b]pyridin-2-one.
What is the SMILES notation for 7-methyl-6-[2-[4-(methylsulfonylmethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1H-[1,3]oxazolo[5,4-b]pyridin-2-one?
The canonical SMILES for 7-methyl-6-[2-[4-(methylsulfonylmethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1H-[1,3]oxazolo[5,4-b]pyridin-2-one is Cc1c(N2CCc3cnc(Nc4ccc(CS(C)(=O)=O)cc4)nc3C2)cnc2oc(=O)[nH]c12.
What is the InChIKey of 7-methyl-6-[2-[4-(methylsulfonylmethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1H-[1,3]oxazolo[5,4-b]pyridin-2-one?
The InChIKey is PTODDGMNKIFPQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O4S/c1-13-18(10-23-20-19(13)27-22(29)32-20)28-8-7-15-9-24-21(26-17(15)11-28)25-16-5-3-14(4-6-16)12-33(2,30)31/h3-6,9-10H,7-8,11-12H2,1-2H3,(H,27,29)(H,24,25,26).
What are the key properties of 7-methyl-6-[2-[4-(methylsulfonylmethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1H-[1,3]oxazolo[5,4-b]pyridin-2-one?
7-methyl-6-[2-[4-(methylsulfonylmethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1H-[1,3]oxazolo[5,4-b]pyridin-2-one has a molecular weight of 466.52 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-6-[2-[4-(methylsulfonylmethyl)anilino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-1H-[1,3]oxazolo[5,4-b]pyridin-2-one is sourced from PubChem (CID 170324477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).