N-[1-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]methanesulfonamide

C24H34N8O3S — CID 46926737

IUPACN-[1-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]methanesulfonamide
SMILESCOc1cc(N2CCC(NS(C)(=O)=O)CC2)ccc1Nc1nc(NC2CCCCC2)c2[nH]cnc2n1
InChIInChI=1S/C24H34N8O3S/c1-35-20-14-18(32-12-10-17(11-13-32)31-36(2,33)34)8-9-19(20)28-24-29-22-21(25-15-26-22)23(30-24)27-16-6-4-3-5-7-16/h8-9,14-17,31H,3-7,10-13H2,1-2H3,(H3,25,26,27,28,29,30)
InChIKeyDTNAQMIEWVPADS-UHFFFAOYSA-N
MW514.66 g/mol
LogP3.37
Rot. Bonds8

About N-[1-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]methanesulfonamide

N-[1-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]methanesulfonamide (PubChem CID 46926737) has the molecular formula C24H34N8O3S and a molecular weight of 514.66 g/mol. Its IUPAC name is N-[1-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[1-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]methanesulfonamide
PubChem CID46926737
Molecular FormulaC24H34N8O3S
Molecular Weight514.66 g/mol
Exact Mass514.25
IUPAC NameN-[1-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]methanesulfonamide
SMILESCOc1cc(N2CCC(NS(C)(=O)=O)CC2)ccc1Nc1nc(NC2CCCCC2)c2[nH]cnc2n1
InChIInChI=1S/C24H34N8O3S/c1-35-20-14-18(32-12-10-17(11-13-32)31-36(2,33)34)8-9-19(20)28-24-29-22-21(25-15-26-22)23(30-24)27-16-6-4-3-5-7-16/h8-9,14-17,31H,3-7,10-13H2,1-2H3,(H3,25,26,27,28,29,30)
InChIKeyDTNAQMIEWVPADS-UHFFFAOYSA-N
XLogP3.37
TPSA137.16 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.66
LogP ≤ 53.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]methanesulfonamide?
The IUPAC name of N-[1-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]methanesulfonamide (CID 46926737) is N-[1-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]methanesulfonamide.
What is the SMILES notation for N-[1-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]methanesulfonamide?
The canonical SMILES for N-[1-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]methanesulfonamide is COc1cc(N2CCC(NS(C)(=O)=O)CC2)ccc1Nc1nc(NC2CCCCC2)c2[nH]cnc2n1.
What is the InChIKey of N-[1-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]methanesulfonamide?
The InChIKey is DTNAQMIEWVPADS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N8O3S/c1-35-20-14-18(32-12-10-17(11-13-32)31-36(2,33)34)8-9-19(20)28-24-29-22-21(25-15-26-22)23(30-24)27-16-6-4-3-5-7-16/h8-9,14-17,31H,3-7,10-13H2,1-2H3,(H3,25,26,27,28,29,30).
What are the key properties of N-[1-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]methanesulfonamide?
N-[1-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]methanesulfonamide has a molecular weight of 514.66 g/mol, XLogP of 3.37, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]methanesulfonamide is sourced from PubChem (CID 46926737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).