4-N-(2-methyl-1H-inden-5-yl)-2-N-[3-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]phenyl]pyrimidine-2,4-diamine

C27H32N6O3S — CID 158399980

IUPAC4-N-(2-methyl-1H-inden-5-yl)-2-N-[3-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]phenyl]pyrimidine-2,4-diamine
SMILESCC1=Cc2cc(Nc3ccnc(Nc4cccc(OCCN5CCN(S(C)(=O)=O)CC5)c4)n3)ccc2C1
InChIInChI=1S/C27H32N6O3S/c1-20-16-21-6-7-24(18-22(21)17-20)29-26-8-9-28-27(31-26)30-23-4-3-5-25(19-23)36-15-14-32-10-12-33(13-11-32)37(2,34)35/h3-9,17-19H,10-16H2,1-2H3,(H2,28,29,30,31)
InChIKeyXAYQKBPMIYJJGI-UHFFFAOYSA-N
MW520.66 g/mol
LogP3.88
Rot. Bonds9

About 4-N-(2-methyl-1H-inden-5-yl)-2-N-[3-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]phenyl]pyrimidine-2,4-diamine

4-N-(2-methyl-1H-inden-5-yl)-2-N-[3-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]phenyl]pyrimidine-2,4-diamine (PubChem CID 158399980) has the molecular formula C27H32N6O3S and a molecular weight of 520.66 g/mol. Its IUPAC name is 4-N-(2-methyl-1H-inden-5-yl)-2-N-[3-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(2-methyl-1H-inden-5-yl)-2-N-[3-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]phenyl]pyrimidine-2,4-diamine
PubChem CID158399980
Molecular FormulaC27H32N6O3S
Molecular Weight520.66 g/mol
Exact Mass520.23
IUPAC Name4-N-(2-methyl-1H-inden-5-yl)-2-N-[3-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]phenyl]pyrimidine-2,4-diamine
SMILESCC1=Cc2cc(Nc3ccnc(Nc4cccc(OCCN5CCN(S(C)(=O)=O)CC5)c4)n3)ccc2C1
InChIInChI=1S/C27H32N6O3S/c1-20-16-21-6-7-24(18-22(21)17-20)29-26-8-9-28-27(31-26)30-23-4-3-5-25(19-23)36-15-14-32-10-12-33(13-11-32)37(2,34)35/h3-9,17-19H,10-16H2,1-2H3,(H2,28,29,30,31)
InChIKeyXAYQKBPMIYJJGI-UHFFFAOYSA-N
XLogP3.88
TPSA99.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.66
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-N-(2-methyl-1H-inden-5-yl)-2-N-[3-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(2-methyl-1H-inden-5-yl)-2-N-[3-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]phenyl]pyrimidine-2,4-diamine (CID 158399980) is 4-N-(2-methyl-1H-inden-5-yl)-2-N-[3-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(2-methyl-1H-inden-5-yl)-2-N-[3-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(2-methyl-1H-inden-5-yl)-2-N-[3-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]phenyl]pyrimidine-2,4-diamine is CC1=Cc2cc(Nc3ccnc(Nc4cccc(OCCN5CCN(S(C)(=O)=O)CC5)c4)n3)ccc2C1.
What is the InChIKey of 4-N-(2-methyl-1H-inden-5-yl)-2-N-[3-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]phenyl]pyrimidine-2,4-diamine?
The InChIKey is XAYQKBPMIYJJGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O3S/c1-20-16-21-6-7-24(18-22(21)17-20)29-26-8-9-28-27(31-26)30-23-4-3-5-25(19-23)36-15-14-32-10-12-33(13-11-32)37(2,34)35/h3-9,17-19H,10-16H2,1-2H3,(H2,28,29,30,31).
What are the key properties of 4-N-(2-methyl-1H-inden-5-yl)-2-N-[3-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]phenyl]pyrimidine-2,4-diamine?
4-N-(2-methyl-1H-inden-5-yl)-2-N-[3-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]phenyl]pyrimidine-2,4-diamine has a molecular weight of 520.66 g/mol, XLogP of 3.88, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2-methyl-1H-inden-5-yl)-2-N-[3-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 158399980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).