6-methyl-8-(4-methylpiperazin-1-yl)-N-[2-(1-methylsulfonylazetidin-3-yl)-1,3-dihydroisoindol-5-yl]pyrido[3,4-d]pyrimidin-2-amine

C25H32N8O2S — CID 174180876

IUPAC6-methyl-8-(4-methylpiperazin-1-yl)-N-[2-(1-methylsulfonylazetidin-3-yl)-1,3-dihydroisoindol-5-yl]pyrido[3,4-d]pyrimidin-2-amine
SMILESCc1cc2cnc(Nc3ccc4c(c3)CN(C3CN(S(C)(=O)=O)C3)C4)nc2c(N2CCN(C)CC2)n1
InChIInChI=1S/C25H32N8O2S/c1-17-10-19-12-26-25(29-23(19)24(27-17)31-8-6-30(2)7-9-31)28-21-5-4-18-13-32(14-20(18)11-21)22-15-33(16-22)36(3,34)35/h4-5,10-12,22H,6-9,13-16H2,1-3H3,(H,26,28,29)
InChIKeyLRZLUALMADKOOA-UHFFFAOYSA-N
MW508.65 g/mol
LogP1.79
Rot. Bonds5

About 6-methyl-8-(4-methylpiperazin-1-yl)-N-[2-(1-methylsulfonylazetidin-3-yl)-1,3-dihydroisoindol-5-yl]pyrido[3,4-d]pyrimidin-2-amine

6-methyl-8-(4-methylpiperazin-1-yl)-N-[2-(1-methylsulfonylazetidin-3-yl)-1,3-dihydroisoindol-5-yl]pyrido[3,4-d]pyrimidin-2-amine (PubChem CID 174180876) has the molecular formula C25H32N8O2S and a molecular weight of 508.65 g/mol. Its IUPAC name is 6-methyl-8-(4-methylpiperazin-1-yl)-N-[2-(1-methylsulfonylazetidin-3-yl)-1,3-dihydroisoindol-5-yl]pyrido[3,4-d]pyrimidin-2-amine.

Molecular Properties

Compound Name6-methyl-8-(4-methylpiperazin-1-yl)-N-[2-(1-methylsulfonylazetidin-3-yl)-1,3-dihydroisoindol-5-yl]pyrido[3,4-d]pyrimidin-2-amine
PubChem CID174180876
Molecular FormulaC25H32N8O2S
Molecular Weight508.65 g/mol
Exact Mass508.24
IUPAC Name6-methyl-8-(4-methylpiperazin-1-yl)-N-[2-(1-methylsulfonylazetidin-3-yl)-1,3-dihydroisoindol-5-yl]pyrido[3,4-d]pyrimidin-2-amine
SMILESCc1cc2cnc(Nc3ccc4c(c3)CN(C3CN(S(C)(=O)=O)C3)C4)nc2c(N2CCN(C)CC2)n1
InChIInChI=1S/C25H32N8O2S/c1-17-10-19-12-26-25(29-23(19)24(27-17)31-8-6-30(2)7-9-31)28-21-5-4-18-13-32(14-20(18)11-21)22-15-33(16-22)36(3,34)35/h4-5,10-12,22H,6-9,13-16H2,1-3H3,(H,26,28,29)
InChIKeyLRZLUALMADKOOA-UHFFFAOYSA-N
XLogP1.79
TPSA97.80 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.65
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

6-methyl-N-[4-(4-methylpiperazin-1-yl)phenyl]-8-(1,5-oxazonan-5-yl)pyrido[3,4-d]pyrimidin-2-amine
CID 174180811
8-(1,1-dioxo-1,4-thiazinan-4-yl)-N-(2-methyl-1,3-dihydroisoindol-5-yl)pyrido[3,4-d]pyrimidin-2-amine
CID 174180877
1-[6-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]piperidin-4-ol
CID 170740332
N-(1-cyclopropylsulfonylpiperidin-4-yl)-8-[3-(3-fluoroazetidin-1-yl)azetidin-1-yl]-6-methylpyrido[3,4-d]pyrimidin-2-amine
CID 171362269
1-cyclohexyl-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine
CID 143260391
N-[4-[2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]quinazolin-8-yl]phenyl]-N-methylsulfonylmethanesulfonamide
CID 169275307
1-cycloheptyl-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-amine
CID 24959348
N-[(1R,2R)-2-[[5-chloro-2-[(1-methyl-4-methylsulfonyl-3,5-dihydro-2H-1,4-benzodiazepin-8-yl)amino]pyrimidin-4-yl]amino]cyclohexyl]methanesulfonamide
CID 67263444
7-cyclobutyl-N-[3-methyl-4-(4-methylpiperazin-1-yl)phenyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-amine
CID 44526804
N-[3-(4-methylpiperazin-1-yl)phenyl]-8-(1-methylsulfonylpyrazol-4-yl)quinazolin-2-amine;molecular hydrogen
CID 145226282
N-[3-fluoro-4-(4-methylsulfonylpiperazin-1-yl)phenyl]thieno[3,2-d]pyrimidin-2-amine
CID 141314550
8-cyclohexyl-5-methyl-2-[3-methyl-4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 137436787

Frequently Asked Questions

What is the IUPAC name of 6-methyl-8-(4-methylpiperazin-1-yl)-N-[2-(1-methylsulfonylazetidin-3-yl)-1,3-dihydroisoindol-5-yl]pyrido[3,4-d]pyrimidin-2-amine?
The IUPAC name of 6-methyl-8-(4-methylpiperazin-1-yl)-N-[2-(1-methylsulfonylazetidin-3-yl)-1,3-dihydroisoindol-5-yl]pyrido[3,4-d]pyrimidin-2-amine (CID 174180876) is 6-methyl-8-(4-methylpiperazin-1-yl)-N-[2-(1-methylsulfonylazetidin-3-yl)-1,3-dihydroisoindol-5-yl]pyrido[3,4-d]pyrimidin-2-amine.
What is the SMILES notation for 6-methyl-8-(4-methylpiperazin-1-yl)-N-[2-(1-methylsulfonylazetidin-3-yl)-1,3-dihydroisoindol-5-yl]pyrido[3,4-d]pyrimidin-2-amine?
The canonical SMILES for 6-methyl-8-(4-methylpiperazin-1-yl)-N-[2-(1-methylsulfonylazetidin-3-yl)-1,3-dihydroisoindol-5-yl]pyrido[3,4-d]pyrimidin-2-amine is Cc1cc2cnc(Nc3ccc4c(c3)CN(C3CN(S(C)(=O)=O)C3)C4)nc2c(N2CCN(C)CC2)n1.
What is the InChIKey of 6-methyl-8-(4-methylpiperazin-1-yl)-N-[2-(1-methylsulfonylazetidin-3-yl)-1,3-dihydroisoindol-5-yl]pyrido[3,4-d]pyrimidin-2-amine?
The InChIKey is LRZLUALMADKOOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N8O2S/c1-17-10-19-12-26-25(29-23(19)24(27-17)31-8-6-30(2)7-9-31)28-21-5-4-18-13-32(14-20(18)11-21)22-15-33(16-22)36(3,34)35/h4-5,10-12,22H,6-9,13-16H2,1-3H3,(H,26,28,29).
What are the key properties of 6-methyl-8-(4-methylpiperazin-1-yl)-N-[2-(1-methylsulfonylazetidin-3-yl)-1,3-dihydroisoindol-5-yl]pyrido[3,4-d]pyrimidin-2-amine?
6-methyl-8-(4-methylpiperazin-1-yl)-N-[2-(1-methylsulfonylazetidin-3-yl)-1,3-dihydroisoindol-5-yl]pyrido[3,4-d]pyrimidin-2-amine has a molecular weight of 508.65 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-8-(4-methylpiperazin-1-yl)-N-[2-(1-methylsulfonylazetidin-3-yl)-1,3-dihydroisoindol-5-yl]pyrido[3,4-d]pyrimidin-2-amine is sourced from PubChem (CID 174180876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).