3-methyl-5-[(5-methylfuran-2-yl)methylamino]-7-(3-methylsulfonyl-4-morpholin-4-ylphenyl)pyrido[4,3-d]pyrimidin-4-one

C25H27N5O5S — CID 50923562

IUPAC3-methyl-5-[(5-methylfuran-2-yl)methylamino]-7-(3-methylsulfonyl-4-morpholin-4-ylphenyl)pyrido[4,3-d]pyrimidin-4-one
SMILESCc1ccc(CNc2nc(-c3ccc(N4CCOCC4)c(S(C)(=O)=O)c3)cc3ncn(C)c(=O)c23)o1
InChIInChI=1S/C25H27N5O5S/c1-16-4-6-18(35-16)14-26-24-23-20(27-15-29(2)25(23)31)13-19(28-24)17-5-7-21(22(12-17)36(3,32)33)30-8-10-34-11-9-30/h4-7,12-13,15H,8-11,14H2,1-3H3,(H,26,28)
InChIKeyAUZIWHHZHCYGCN-UHFFFAOYSA-N
MW509.59 g/mol
LogP2.75
Rot. Bonds6

About 3-methyl-5-[(5-methylfuran-2-yl)methylamino]-7-(3-methylsulfonyl-4-morpholin-4-ylphenyl)pyrido[4,3-d]pyrimidin-4-one

3-methyl-5-[(5-methylfuran-2-yl)methylamino]-7-(3-methylsulfonyl-4-morpholin-4-ylphenyl)pyrido[4,3-d]pyrimidin-4-one (PubChem CID 50923562) has the molecular formula C25H27N5O5S and a molecular weight of 509.59 g/mol. Its IUPAC name is 3-methyl-5-[(5-methylfuran-2-yl)methylamino]-7-(3-methylsulfonyl-4-morpholin-4-ylphenyl)pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-methyl-5-[(5-methylfuran-2-yl)methylamino]-7-(3-methylsulfonyl-4-morpholin-4-ylphenyl)pyrido[4,3-d]pyrimidin-4-one
PubChem CID50923562
Molecular FormulaC25H27N5O5S
Molecular Weight509.59 g/mol
Exact Mass509.17
IUPAC Name3-methyl-5-[(5-methylfuran-2-yl)methylamino]-7-(3-methylsulfonyl-4-morpholin-4-ylphenyl)pyrido[4,3-d]pyrimidin-4-one
SMILESCc1ccc(CNc2nc(-c3ccc(N4CCOCC4)c(S(C)(=O)=O)c3)cc3ncn(C)c(=O)c23)o1
InChIInChI=1S/C25H27N5O5S/c1-16-4-6-18(35-16)14-26-24-23-20(27-15-29(2)25(23)31)13-19(28-24)17-5-7-21(22(12-17)36(3,32)33)30-8-10-34-11-9-30/h4-7,12-13,15H,8-11,14H2,1-3H3,(H,26,28)
InChIKeyAUZIWHHZHCYGCN-UHFFFAOYSA-N
XLogP2.75
TPSA119.56 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.59
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-[(5-methylfuran-2-yl)methylamino]-7-(3-methylsulfonyl-4-morpholin-4-ylphenyl)pyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 3-methyl-5-[(5-methylfuran-2-yl)methylamino]-7-(3-methylsulfonyl-4-morpholin-4-ylphenyl)pyrido[4,3-d]pyrimidin-4-one (CID 50923562) is 3-methyl-5-[(5-methylfuran-2-yl)methylamino]-7-(3-methylsulfonyl-4-morpholin-4-ylphenyl)pyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-methyl-5-[(5-methylfuran-2-yl)methylamino]-7-(3-methylsulfonyl-4-morpholin-4-ylphenyl)pyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 3-methyl-5-[(5-methylfuran-2-yl)methylamino]-7-(3-methylsulfonyl-4-morpholin-4-ylphenyl)pyrido[4,3-d]pyrimidin-4-one is Cc1ccc(CNc2nc(-c3ccc(N4CCOCC4)c(S(C)(=O)=O)c3)cc3ncn(C)c(=O)c23)o1.
What is the InChIKey of 3-methyl-5-[(5-methylfuran-2-yl)methylamino]-7-(3-methylsulfonyl-4-morpholin-4-ylphenyl)pyrido[4,3-d]pyrimidin-4-one?
The InChIKey is AUZIWHHZHCYGCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O5S/c1-16-4-6-18(35-16)14-26-24-23-20(27-15-29(2)25(23)31)13-19(28-24)17-5-7-21(22(12-17)36(3,32)33)30-8-10-34-11-9-30/h4-7,12-13,15H,8-11,14H2,1-3H3,(H,26,28).
What are the key properties of 3-methyl-5-[(5-methylfuran-2-yl)methylamino]-7-(3-methylsulfonyl-4-morpholin-4-ylphenyl)pyrido[4,3-d]pyrimidin-4-one?
3-methyl-5-[(5-methylfuran-2-yl)methylamino]-7-(3-methylsulfonyl-4-morpholin-4-ylphenyl)pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 509.59 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-[(5-methylfuran-2-yl)methylamino]-7-(3-methylsulfonyl-4-morpholin-4-ylphenyl)pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 50923562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).