N-[2-methyl-5-(oxolan-2-ylmethylsulfonylmethyl)phenyl]-6-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-amine

C24H31N7O3S — CID 160824882

IUPACN-[2-methyl-5-(oxolan-2-ylmethylsulfonylmethyl)phenyl]-6-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-amine
SMILESCc1ccc(CS(=O)(=O)CC2CCCO2)cc1Nc1ncnc2cnc(N3CCN(C)CC3)nc12
InChIInChI=1S/C24H31N7O3S/c1-17-5-6-18(14-35(32,33)15-19-4-3-11-34-19)12-20(17)28-23-22-21(26-16-27-23)13-25-24(29-22)31-9-7-30(2)8-10-31/h5-6,12-13,16,19H,3-4,7-11,14-15H2,1-2H3,(H,26,27,28)
InChIKeySGAIGQDEGUGBGL-UHFFFAOYSA-N
MW497.63 g/mol
LogP2.32
Rot. Bonds7

About N-[2-methyl-5-(oxolan-2-ylmethylsulfonylmethyl)phenyl]-6-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-amine

N-[2-methyl-5-(oxolan-2-ylmethylsulfonylmethyl)phenyl]-6-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-amine (PubChem CID 160824882) has the molecular formula C24H31N7O3S and a molecular weight of 497.63 g/mol. Its IUPAC name is N-[2-methyl-5-(oxolan-2-ylmethylsulfonylmethyl)phenyl]-6-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[2-methyl-5-(oxolan-2-ylmethylsulfonylmethyl)phenyl]-6-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-amine
PubChem CID160824882
Molecular FormulaC24H31N7O3S
Molecular Weight497.63 g/mol
Exact Mass497.22
IUPAC NameN-[2-methyl-5-(oxolan-2-ylmethylsulfonylmethyl)phenyl]-6-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-amine
SMILESCc1ccc(CS(=O)(=O)CC2CCCO2)cc1Nc1ncnc2cnc(N3CCN(C)CC3)nc12
InChIInChI=1S/C24H31N7O3S/c1-17-5-6-18(14-35(32,33)15-19-4-3-11-34-19)12-20(17)28-23-22-21(26-16-27-23)13-25-24(29-22)31-9-7-30(2)8-10-31/h5-6,12-13,16,19H,3-4,7-11,14-15H2,1-2H3,(H,26,27,28)
InChIKeySGAIGQDEGUGBGL-UHFFFAOYSA-N
XLogP2.32
TPSA113.44 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.63
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-5-(oxolan-2-ylmethylsulfonylmethyl)phenyl]-6-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-amine?
The IUPAC name of N-[2-methyl-5-(oxolan-2-ylmethylsulfonylmethyl)phenyl]-6-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-amine (CID 160824882) is N-[2-methyl-5-(oxolan-2-ylmethylsulfonylmethyl)phenyl]-6-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-amine.
What is the SMILES notation for N-[2-methyl-5-(oxolan-2-ylmethylsulfonylmethyl)phenyl]-6-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-amine?
The canonical SMILES for N-[2-methyl-5-(oxolan-2-ylmethylsulfonylmethyl)phenyl]-6-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-amine is Cc1ccc(CS(=O)(=O)CC2CCCO2)cc1Nc1ncnc2cnc(N3CCN(C)CC3)nc12.
What is the InChIKey of N-[2-methyl-5-(oxolan-2-ylmethylsulfonylmethyl)phenyl]-6-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-amine?
The InChIKey is SGAIGQDEGUGBGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N7O3S/c1-17-5-6-18(14-35(32,33)15-19-4-3-11-34-19)12-20(17)28-23-22-21(26-16-27-23)13-25-24(29-22)31-9-7-30(2)8-10-31/h5-6,12-13,16,19H,3-4,7-11,14-15H2,1-2H3,(H,26,27,28).
What are the key properties of N-[2-methyl-5-(oxolan-2-ylmethylsulfonylmethyl)phenyl]-6-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-amine?
N-[2-methyl-5-(oxolan-2-ylmethylsulfonylmethyl)phenyl]-6-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-amine has a molecular weight of 497.63 g/mol, XLogP of 2.32, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-5-(oxolan-2-ylmethylsulfonylmethyl)phenyl]-6-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-amine is sourced from PubChem (CID 160824882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).