3-methyl-7-[4-[methyl-(1-methylpiperidin-4-yl)amino]-3-methylsulfonylphenyl]-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one

C25H34N6O3S — CID 50923267

IUPAC3-methyl-7-[4-[methyl-(1-methylpiperidin-4-yl)amino]-3-methylsulfonylphenyl]-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one
SMILESCC(C)Nc1nc(-c2ccc(N(C)C3CCN(C)CC3)c(S(C)(=O)=O)c2)cc2ncn(C)c(=O)c12
InChIInChI=1S/C25H34N6O3S/c1-16(2)27-24-23-20(26-15-30(4)25(23)32)14-19(28-24)17-7-8-21(22(13-17)35(6,33)34)31(5)18-9-11-29(3)12-10-18/h7-8,13-16,18H,9-12H2,1-6H3,(H,27,28)
InChIKeyRCNYSPOYSLEYCT-UHFFFAOYSA-N
MW498.65 g/mol
LogP2.75
Rot. Bonds6

About 3-methyl-7-[4-[methyl-(1-methylpiperidin-4-yl)amino]-3-methylsulfonylphenyl]-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one

3-methyl-7-[4-[methyl-(1-methylpiperidin-4-yl)amino]-3-methylsulfonylphenyl]-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one (PubChem CID 50923267) has the molecular formula C25H34N6O3S and a molecular weight of 498.65 g/mol. Its IUPAC name is 3-methyl-7-[4-[methyl-(1-methylpiperidin-4-yl)amino]-3-methylsulfonylphenyl]-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-methyl-7-[4-[methyl-(1-methylpiperidin-4-yl)amino]-3-methylsulfonylphenyl]-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one
PubChem CID50923267
Molecular FormulaC25H34N6O3S
Molecular Weight498.65 g/mol
Exact Mass498.24
IUPAC Name3-methyl-7-[4-[methyl-(1-methylpiperidin-4-yl)amino]-3-methylsulfonylphenyl]-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one
SMILESCC(C)Nc1nc(-c2ccc(N(C)C3CCN(C)CC3)c(S(C)(=O)=O)c2)cc2ncn(C)c(=O)c12
InChIInChI=1S/C25H34N6O3S/c1-16(2)27-24-23-20(26-15-30(4)25(23)32)14-19(28-24)17-7-8-21(22(13-17)35(6,33)34)31(5)18-9-11-29(3)12-10-18/h7-8,13-16,18H,9-12H2,1-6H3,(H,27,28)
InChIKeyRCNYSPOYSLEYCT-UHFFFAOYSA-N
XLogP2.75
TPSA100.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.65
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-[4-[methyl-(1-methylpiperidin-4-yl)amino]-3-methylsulfonylphenyl]-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one?
The IUPAC name of 3-methyl-7-[4-[methyl-(1-methylpiperidin-4-yl)amino]-3-methylsulfonylphenyl]-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one (CID 50923267) is 3-methyl-7-[4-[methyl-(1-methylpiperidin-4-yl)amino]-3-methylsulfonylphenyl]-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-methyl-7-[4-[methyl-(1-methylpiperidin-4-yl)amino]-3-methylsulfonylphenyl]-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one?
The canonical SMILES for 3-methyl-7-[4-[methyl-(1-methylpiperidin-4-yl)amino]-3-methylsulfonylphenyl]-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one is CC(C)Nc1nc(-c2ccc(N(C)C3CCN(C)CC3)c(S(C)(=O)=O)c2)cc2ncn(C)c(=O)c12.
What is the InChIKey of 3-methyl-7-[4-[methyl-(1-methylpiperidin-4-yl)amino]-3-methylsulfonylphenyl]-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one?
The InChIKey is RCNYSPOYSLEYCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O3S/c1-16(2)27-24-23-20(26-15-30(4)25(23)32)14-19(28-24)17-7-8-21(22(13-17)35(6,33)34)31(5)18-9-11-29(3)12-10-18/h7-8,13-16,18H,9-12H2,1-6H3,(H,27,28).
What are the key properties of 3-methyl-7-[4-[methyl-(1-methylpiperidin-4-yl)amino]-3-methylsulfonylphenyl]-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one?
3-methyl-7-[4-[methyl-(1-methylpiperidin-4-yl)amino]-3-methylsulfonylphenyl]-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one has a molecular weight of 498.65 g/mol, XLogP of 2.75, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-[4-[methyl-(1-methylpiperidin-4-yl)amino]-3-methylsulfonylphenyl]-5-(propan-2-ylamino)pyrido[4,3-d]pyrimidin-4-one is sourced from PubChem (CID 50923267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).