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

C27H35N9O3S — CID 71819544

IUPACN-[1-(1,1-dioxothian-4-yl)azetidin-3-yl]-2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-amine
SMILESCCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(NC3CN(C4CCS(=O)(=O)CC4)C3)n(C)c2n1
InChIInChI=1S/C27H35N9O3S/c1-3-22-29-20-6-4-5-7-21(20)36(22)27-31-24-23(25(32-27)34-10-12-39-13-11-34)30-26(33(24)2)28-18-16-35(17-18)19-8-14-40(37,38)15-9-19/h4-7,18-19H,3,8-17H2,1-2H3,(H,28,30)
InChIKeyPVAHRMVXBZGNMN-UHFFFAOYSA-N
MW565.70 g/mol
LogP1.77
Rot. Bonds6

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

N-[1-(1,1-dioxothian-4-yl)azetidin-3-yl]-2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-amine (PubChem CID 71819544) has the molecular formula C27H35N9O3S and a molecular weight of 565.70 g/mol. Its IUPAC name is N-[1-(1,1-dioxothian-4-yl)azetidin-3-yl]-2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-amine.

Molecular Properties

Compound NameN-[1-(1,1-dioxothian-4-yl)azetidin-3-yl]-2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-amine
PubChem CID71819544
Molecular FormulaC27H35N9O3S
Molecular Weight565.70 g/mol
Exact Mass565.26
IUPAC NameN-[1-(1,1-dioxothian-4-yl)azetidin-3-yl]-2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-amine
SMILESCCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(NC3CN(C4CCS(=O)(=O)CC4)C3)n(C)c2n1
InChIInChI=1S/C27H35N9O3S/c1-3-22-29-20-6-4-5-7-21(20)36(22)27-31-24-23(25(32-27)34-10-12-39-13-11-34)30-26(33(24)2)28-18-16-35(17-18)19-8-14-40(37,38)15-9-19/h4-7,18-19H,3,8-17H2,1-2H3,(H,28,30)
InChIKeyPVAHRMVXBZGNMN-UHFFFAOYSA-N
XLogP1.77
TPSA123.30 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.70
LogP ≤ 51.77
H-Bond Donors ≤ 51
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)-9-methyl-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)-9-methyl-6-morpholin-4-ylpurin-8-amine (CID 71819544) is N-[1-(1,1-dioxothian-4-yl)azetidin-3-yl]-2-(2-ethylbenzimidazol-1-yl)-9-methyl-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)-9-methyl-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)-9-methyl-6-morpholin-4-ylpurin-8-amine is CCc1nc2ccccc2n1-c1nc(N2CCOCC2)c2nc(NC3CN(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)-9-methyl-6-morpholin-4-ylpurin-8-amine?
The InChIKey is PVAHRMVXBZGNMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N9O3S/c1-3-22-29-20-6-4-5-7-21(20)36(22)27-31-24-23(25(32-27)34-10-12-39-13-11-34)30-26(33(24)2)28-18-16-35(17-18)19-8-14-40(37,38)15-9-19/h4-7,18-19H,3,8-17H2,1-2H3,(H,28,30).
What are the key properties of N-[1-(1,1-dioxothian-4-yl)azetidin-3-yl]-2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-amine?
N-[1-(1,1-dioxothian-4-yl)azetidin-3-yl]-2-(2-ethylbenzimidazol-1-yl)-9-methyl-6-morpholin-4-ylpurin-8-amine has a molecular weight of 565.70 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 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)-9-methyl-6-morpholin-4-ylpurin-8-amine is sourced from PubChem (CID 71819544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).