N-[1-(1,1-dioxothian-4-yl)azetidin-3-yl]-2-(2-ethylbenzimidazol-1-yl)-N,9-dimethyl-6-morpholin-4-ylpurin-8-amine

C28H37N9O3S — CID 71819543

IUPACN-[1-(1,1-dioxothian-4-yl)azetidin-3-yl]-2-(2-ethylbenzimidazol-1-yl)-N,9-dimethyl-6-morpholin-4-ylpurin-8-amine
SMILESCCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(N(C)C3CN(C4CCS(=O)(=O)CC4)C3)n(C)c2n1
InChIInChI=1S/C28H37N9O3S/c1-4-23-29-21-7-5-6-8-22(21)37(23)27-31-25-24(26(32-27)35-11-13-40-14-12-35)30-28(34(25)3)33(2)20-17-36(18-20)19-9-15-41(38,39)16-10-19/h5-8,19-20H,4,9-18H2,1-3H3
InChIKeyMDHQOWGCIBPNHT-UHFFFAOYSA-N
MW579.73 g/mol
LogP1.80
Rot. Bonds6

About N-[1-(1,1-dioxothian-4-yl)azetidin-3-yl]-2-(2-ethylbenzimidazol-1-yl)-N,9-dimethyl-6-morpholin-4-ylpurin-8-amine

N-[1-(1,1-dioxothian-4-yl)azetidin-3-yl]-2-(2-ethylbenzimidazol-1-yl)-N,9-dimethyl-6-morpholin-4-ylpurin-8-amine (PubChem CID 71819543) has the molecular formula C28H37N9O3S and a molecular weight of 579.73 g/mol. Its IUPAC name is N-[1-(1,1-dioxothian-4-yl)azetidin-3-yl]-2-(2-ethylbenzimidazol-1-yl)-N,9-dimethyl-6-morpholin-4-ylpurin-8-amine.

Molecular Properties

Compound NameN-[1-(1,1-dioxothian-4-yl)azetidin-3-yl]-2-(2-ethylbenzimidazol-1-yl)-N,9-dimethyl-6-morpholin-4-ylpurin-8-amine
PubChem CID71819543
Molecular FormulaC28H37N9O3S
Molecular Weight579.73 g/mol
Exact Mass579.27
IUPAC NameN-[1-(1,1-dioxothian-4-yl)azetidin-3-yl]-2-(2-ethylbenzimidazol-1-yl)-N,9-dimethyl-6-morpholin-4-ylpurin-8-amine
SMILESCCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(N(C)C3CN(C4CCS(=O)(=O)CC4)C3)n(C)c2n1
InChIInChI=1S/C28H37N9O3S/c1-4-23-29-21-7-5-6-8-22(21)37(23)27-31-25-24(26(32-27)35-11-13-40-14-12-35)30-28(34(25)3)33(2)20-17-36(18-20)19-9-15-41(38,39)16-10-19/h5-8,19-20H,4,9-18H2,1-3H3
InChIKeyMDHQOWGCIBPNHT-UHFFFAOYSA-N
XLogP1.80
TPSA114.51 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.73
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of N-[1-(1,1-dioxothian-4-yl)azetidin-3-yl]-2-(2-ethylbenzimidazol-1-yl)-N,9-dimethyl-6-morpholin-4-ylpurin-8-amine?
The IUPAC name of N-[1-(1,1-dioxothian-4-yl)azetidin-3-yl]-2-(2-ethylbenzimidazol-1-yl)-N,9-dimethyl-6-morpholin-4-ylpurin-8-amine (CID 71819543) is N-[1-(1,1-dioxothian-4-yl)azetidin-3-yl]-2-(2-ethylbenzimidazol-1-yl)-N,9-dimethyl-6-morpholin-4-ylpurin-8-amine.
What is the SMILES notation for N-[1-(1,1-dioxothian-4-yl)azetidin-3-yl]-2-(2-ethylbenzimidazol-1-yl)-N,9-dimethyl-6-morpholin-4-ylpurin-8-amine?
The canonical SMILES for N-[1-(1,1-dioxothian-4-yl)azetidin-3-yl]-2-(2-ethylbenzimidazol-1-yl)-N,9-dimethyl-6-morpholin-4-ylpurin-8-amine is CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(N(C)C3CN(C4CCS(=O)(=O)CC4)C3)n(C)c2n1.
What is the InChIKey of N-[1-(1,1-dioxothian-4-yl)azetidin-3-yl]-2-(2-ethylbenzimidazol-1-yl)-N,9-dimethyl-6-morpholin-4-ylpurin-8-amine?
The InChIKey is MDHQOWGCIBPNHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N9O3S/c1-4-23-29-21-7-5-6-8-22(21)37(23)27-31-25-24(26(32-27)35-11-13-40-14-12-35)30-28(34(25)3)33(2)20-17-36(18-20)19-9-15-41(38,39)16-10-19/h5-8,19-20H,4,9-18H2,1-3H3.
What are the key properties of N-[1-(1,1-dioxothian-4-yl)azetidin-3-yl]-2-(2-ethylbenzimidazol-1-yl)-N,9-dimethyl-6-morpholin-4-ylpurin-8-amine?
N-[1-(1,1-dioxothian-4-yl)azetidin-3-yl]-2-(2-ethylbenzimidazol-1-yl)-N,9-dimethyl-6-morpholin-4-ylpurin-8-amine has a molecular weight of 579.73 g/mol, XLogP of 1.80, 6 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,1-dioxothian-4-yl)azetidin-3-yl]-2-(2-ethylbenzimidazol-1-yl)-N,9-dimethyl-6-morpholin-4-ylpurin-8-amine is sourced from PubChem (CID 71819543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).