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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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).