N-methyl-5-[8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-yl-9-(oxolan-3-ylmethyl)purin-2-yl]pyrimidin-2-amine

C24H34N10O4S — CID 59333624

IUPACN-methyl-5-[8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-yl-9-(oxolan-3-ylmethyl)purin-2-yl]pyrimidin-2-amine
SMILESCNc1ncc(-c2nc(N3CCOCC3)c3nc(N4CCN(S(C)(=O)=O)CC4)n(CC4CCOC4)c3n2)cn1
InChIInChI=1S/C24H34N10O4S/c1-25-23-26-13-18(14-27-23)20-29-21(31-8-11-37-12-9-31)19-22(30-20)34(15-17-3-10-38-16-17)24(28-19)32-4-6-33(7-5-32)39(2,35)36/h13-14,17H,3-12,15-16H2,1-2H3,(H,25,26,27)
InChIKeyUHZDYGSQIBEPRA-UHFFFAOYSA-N
MW558.67 g/mol
LogP0.28
Rot. Bonds7

About N-methyl-5-[8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-yl-9-(oxolan-3-ylmethyl)purin-2-yl]pyrimidin-2-amine

N-methyl-5-[8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-yl-9-(oxolan-3-ylmethyl)purin-2-yl]pyrimidin-2-amine (PubChem CID 59333624) has the molecular formula C24H34N10O4S and a molecular weight of 558.67 g/mol. Its IUPAC name is N-methyl-5-[8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-yl-9-(oxolan-3-ylmethyl)purin-2-yl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-methyl-5-[8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-yl-9-(oxolan-3-ylmethyl)purin-2-yl]pyrimidin-2-amine
PubChem CID59333624
Molecular FormulaC24H34N10O4S
Molecular Weight558.67 g/mol
Exact Mass558.25
IUPAC NameN-methyl-5-[8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-yl-9-(oxolan-3-ylmethyl)purin-2-yl]pyrimidin-2-amine
SMILESCNc1ncc(-c2nc(N3CCOCC3)c3nc(N4CCN(S(C)(=O)=O)CC4)n(CC4CCOC4)c3n2)cn1
InChIInChI=1S/C24H34N10O4S/c1-25-23-26-13-18(14-27-23)20-29-21(31-8-11-37-12-9-31)19-22(30-20)34(15-17-3-10-38-16-17)24(28-19)32-4-6-33(7-5-32)39(2,35)36/h13-14,17H,3-12,15-16H2,1-2H3,(H,25,26,27)
InChIKeyUHZDYGSQIBEPRA-UHFFFAOYSA-N
XLogP0.28
TPSA143.73 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.67
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

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Related Compounds

methanesulfonic acid;N-methyl-5-[8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine
CID 87093574
5-[9-(2-methylpropyl)-8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-ylpurin-2-yl]pyrimidin-2-amine;5-[9-(2-methylpropyl)-6-morpholin-4-yl-8-piperazin-1-ylpurin-2-yl]pyrimidin-2-amine
CID 159806314
5-[8-chloro-6-morpholin-4-yl-9-(oxolan-3-ylmethyl)purin-2-yl]pyrimidin-2-amine;(2S,6R)-2,6-dimethylpiperazine;5-[8-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-morpholin-4-yl-9-(oxolan-3-ylmethyl)purin-2-yl]pyrimidin-2-amine
CID 158139585
[5-[6-[(3S)-3-methylmorpholin-4-yl]-8-(4-methylsulfonylpiperazin-1-yl)-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]carbamic acid
CID 66796010
5-[9-(cyclopropylmethyl)-6-morpholin-4-ylpurin-2-yl]-N-methylpyrimidin-2-amine
CID 59333669
5-[9-(cyclopropylmethyl)-6-morpholin-4-yl-8-piperazin-1-ylpurin-2-yl]pyrimidin-2-amine
CID 59333573
5-[9-(cyclopropylmethyl)-8-(3,5-dimethylpiperazin-1-yl)-6-morpholin-4-ylpurin-2-yl]pyrimidin-2-amine
CID 66658511
5-[9-(cyclopropylmethyl)-8-[(3R)-3-methylpiperazin-1-yl]-6-morpholin-4-ylpurin-2-yl]pyrimidin-2-amine
CID 59333522
5-[8-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-amine;methanesulfonic acid
CID 87093559
1-[4-[2-(2-aminopyrimidin-5-yl)-9-(cyclopropylmethyl)-6-morpholin-4-ylpurin-8-yl]piperazin-1-yl]ethanone;5-[8-chloro-9-(cyclopropylmethyl)-6-morpholin-4-ylpurin-2-yl]pyrimidin-2-amine;methane;1-piperazin-1-ylethanone
CID 160986899
N,4-ditert-butyl-5-[6-morpholin-4-yl-9-(oxolan-3-ylmethyl)purin-2-yl]pyrimidin-2-amine
CID 87096831
1-[(2R)-4-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-8-yl]-2-methylpiperazin-1-yl]ethanone;sulfuric acid
CID 54756168

Frequently Asked Questions

What is the IUPAC name of N-methyl-5-[8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-yl-9-(oxolan-3-ylmethyl)purin-2-yl]pyrimidin-2-amine?
The IUPAC name of N-methyl-5-[8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-yl-9-(oxolan-3-ylmethyl)purin-2-yl]pyrimidin-2-amine (CID 59333624) is N-methyl-5-[8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-yl-9-(oxolan-3-ylmethyl)purin-2-yl]pyrimidin-2-amine.
What is the SMILES notation for N-methyl-5-[8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-yl-9-(oxolan-3-ylmethyl)purin-2-yl]pyrimidin-2-amine?
The canonical SMILES for N-methyl-5-[8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-yl-9-(oxolan-3-ylmethyl)purin-2-yl]pyrimidin-2-amine is CNc1ncc(-c2nc(N3CCOCC3)c3nc(N4CCN(S(C)(=O)=O)CC4)n(CC4CCOC4)c3n2)cn1.
What is the InChIKey of N-methyl-5-[8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-yl-9-(oxolan-3-ylmethyl)purin-2-yl]pyrimidin-2-amine?
The InChIKey is UHZDYGSQIBEPRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N10O4S/c1-25-23-26-13-18(14-27-23)20-29-21(31-8-11-37-12-9-31)19-22(30-20)34(15-17-3-10-38-16-17)24(28-19)32-4-6-33(7-5-32)39(2,35)36/h13-14,17H,3-12,15-16H2,1-2H3,(H,25,26,27).
What are the key properties of N-methyl-5-[8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-yl-9-(oxolan-3-ylmethyl)purin-2-yl]pyrimidin-2-amine?
N-methyl-5-[8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-yl-9-(oxolan-3-ylmethyl)purin-2-yl]pyrimidin-2-amine has a molecular weight of 558.67 g/mol, XLogP of 0.28, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-5-[8-(4-methylsulfonylpiperazin-1-yl)-6-morpholin-4-yl-9-(oxolan-3-ylmethyl)purin-2-yl]pyrimidin-2-amine is sourced from PubChem (CID 59333624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).