7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-5-[(4-methylsulfonylphenyl)methylamino]pyrido[4,3-d]pyrimidin-4-one

C24H25N5O4S — CID 66959605

IUPAC7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-5-[(4-methylsulfonylphenyl)methylamino]pyrido[4,3-d]pyrimidin-4-one
SMILESCn1cnc2cc(-c3ccc(C(C)(C)O)nc3)nc(NCc3ccc(S(C)(=O)=O)cc3)c2c1=O
InChIInChI=1S/C24H25N5O4S/c1-24(2,31)20-10-7-16(13-25-20)18-11-19-21(23(30)29(3)14-27-19)22(28-18)26-12-15-5-8-17(9-6-15)34(4,32)33/h5-11,13-14,31H,12H2,1-4H3,(H,26,28)
InChIKeyCVVRJUFNHMOFDZ-UHFFFAOYSA-N
MW479.56 g/mol
LogP2.63
Rot. Bonds6

About 7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-5-[(4-methylsulfonylphenyl)methylamino]pyrido[4,3-d]pyrimidin-4-one

7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-5-[(4-methylsulfonylphenyl)methylamino]pyrido[4,3-d]pyrimidin-4-one (PubChem CID 66959605) has the molecular formula C24H25N5O4S and a molecular weight of 479.56 g/mol. Its IUPAC name is 7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-5-[(4-methylsulfonylphenyl)methylamino]pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-5-[(4-methylsulfonylphenyl)methylamino]pyrido[4,3-d]pyrimidin-4-one
PubChem CID66959605
Molecular FormulaC24H25N5O4S
Molecular Weight479.56 g/mol
Exact Mass479.16
IUPAC Name7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-5-[(4-methylsulfonylphenyl)methylamino]pyrido[4,3-d]pyrimidin-4-one
SMILESCn1cnc2cc(-c3ccc(C(C)(C)O)nc3)nc(NCc3ccc(S(C)(=O)=O)cc3)c2c1=O
InChIInChI=1S/C24H25N5O4S/c1-24(2,31)20-10-7-16(13-25-20)18-11-19-21(23(30)29(3)14-27-19)22(28-18)26-12-15-5-8-17(9-6-15)34(4,32)33/h5-11,13-14,31H,12H2,1-4H3,(H,26,28)
InChIKeyCVVRJUFNHMOFDZ-UHFFFAOYSA-N
XLogP2.63
TPSA127.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.56
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-5-[(4-methylsulfonylphenyl)methylamino]pyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-5-[(4-methylsulfonylphenyl)methylamino]pyrido[4,3-d]pyrimidin-4-one (CID 66959605) is 7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-5-[(4-methylsulfonylphenyl)methylamino]pyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-5-[(4-methylsulfonylphenyl)methylamino]pyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-5-[(4-methylsulfonylphenyl)methylamino]pyrido[4,3-d]pyrimidin-4-one is Cn1cnc2cc(-c3ccc(C(C)(C)O)nc3)nc(NCc3ccc(S(C)(=O)=O)cc3)c2c1=O.
What is the InChIKey of 7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-5-[(4-methylsulfonylphenyl)methylamino]pyrido[4,3-d]pyrimidin-4-one?
The InChIKey is CVVRJUFNHMOFDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O4S/c1-24(2,31)20-10-7-16(13-25-20)18-11-19-21(23(30)29(3)14-27-19)22(28-18)26-12-15-5-8-17(9-6-15)34(4,32)33/h5-11,13-14,31H,12H2,1-4H3,(H,26,28).
What are the key properties of 7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-5-[(4-methylsulfonylphenyl)methylamino]pyrido[4,3-d]pyrimidin-4-one?
7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-5-[(4-methylsulfonylphenyl)methylamino]pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 479.56 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-3-methyl-5-[(4-methylsulfonylphenyl)methylamino]pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 66959605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).