(2S)-N-[2-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-(3-methyl-2,6-dioxopurin-7-yl)propanamide;(2S)-N-[2-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-[3-methyl-1-(oxetan-2-ylmethyl)-2,6-dioxopurin-7-yl]propanamide;oxetan-2-ylmethyl 4-methylbenzenesulfonate

C57H62N18O11S3 — CID 160701632

About (2S)-N-[2-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-(3-methyl-2,6-dioxopurin-7-yl)propanamide;(2S)-N-[2-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-[3-methyl-1-(oxetan-2-ylmethyl)-2,6-dioxopurin-7-yl]propanamide;oxetan-2-ylmethyl 4-methylbenzenesulfonate

(2S)-N-[2-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-(3-methyl-2,6-dioxopurin-7-yl)propanamide;(2S)-N-[2-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-[3-methyl-1-(oxetan-2-ylmethyl)-2,6-dioxopurin-7-yl]propanamide;oxetan-2-ylmethyl 4-methylbenzenesulfonate (PubChem CID 160701632) has the molecular formula C57H62N18O11S3 and a molecular weight of 1271.44 g/mol. Its IUPAC name is (2S)-N-[2-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-(3-methyl-2,6-dioxopurin-7-yl)propanamide;(2S)-N-[2-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-[3-methyl-1-(oxetan-2-ylmethyl)-2,6-dioxopurin-7-yl]propanamide;oxetan-2-ylmethyl 4-methylbenzenesulfonate.

Molecular Properties

• Compound Name: (2S)-N-[2-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-(3-methyl-2,6-dioxopurin-7-yl)propanamide;(2S)-N-[2-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-[3-methyl-1-(oxetan-2-ylmethyl)-2,6-dioxopurin-7-yl]propanamide;oxetan-2-ylmethyl 4-methylbenzenesulfonate
• PubChem CID: 160701632
• Molecular Formula: C57H62N18O11S3
• Molecular Weight: 1271.44 g/mol
• Exact Mass: 1270.40
• IUPAC Name: (2S)-N-[2-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-(3-methyl-2,6-dioxopurin-7-yl)propanamide;(2S)-N-[2-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-[3-methyl-1-(oxetan-2-ylmethyl)-2,6-dioxopurin-7-yl]propanamide;oxetan-2-ylmethyl 4-methylbenzenesulfonate
• SMILES: C[C@@H](C(=O)Nc1csc(-c2cnc(N3CC4CC4C3)nc2)n1)n1cnc2c1c(=O)[nH]c(=O)n2C.C[C@@H](C(=O)Nc1csc(-c2cnc(N3CC4CC4C3)nc2)n1)n1cnc2c1c(=O)n(CC1CCO1)c(=O)n2C.Cc1ccc(S(=O)(=O)OCC2CCO2)cc1
• InChI: InChI=1S/C25H27N9O4S.C21H21N9O3S.C11H14O4S/c1-13(34-12-28-20-19(34)23(36)33(25(37)31(20)2)10-17-3-4-38-17)21(35)29-18-11-39-22(30-18)16-6-26-24(27-7-16)32-8-14-5-15(14)9-32;1-10(30-9-24-16-15(30)18(32)27-21(33)28(16)2)17(31)25-14-8-34-19(26-14)13-4-22-20(23-5-13)29-6-11-3-12(11)7-29;1-9-2-4-11(5-3-9)16(12,13)15-8-10-6-7-14-10/h6-7,11-15,17H,3-5,8-10H2,1-2H3,(H,29,35);4-5,8-12H,3,6-7H2,1-2H3,(H,25,31)(H,27,32,33);2-5,10H,6-8H2,1H3/t13-,14?,15?,17?;10-,11?,12?;/m00./s1
• InChIKey: RQRONOJCECPFGD-VAMOZDHTSA-N
• XLogP: 3.74
• TPSA: 338.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 28
• Rotatable Bonds: 16
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1271.44
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-(3-methyl-2,6-dioxopurin-7-yl)propanamide;(2S)-N-[2-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-[3-methyl-1-(oxetan-2-ylmethyl)-2,6-dioxopurin-7-yl]propanamide;oxetan-2-ylmethyl 4-methylbenzenesulfonate?

The IUPAC name of (2S)-N-[2-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-(3-methyl-2,6-dioxopurin-7-yl)propanamide;(2S)-N-[2-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-[3-methyl-1-(oxetan-2-ylmethyl)-2,6-dioxopurin-7-yl]propanamide;oxetan-2-ylmethyl 4-methylbenzenesulfonate (CID 160701632) is (2S)-N-[2-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-(3-methyl-2,6-dioxopurin-7-yl)propanamide;(2S)-N-[2-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-[3-methyl-1-(oxetan-2-ylmethyl)-2,6-dioxopurin-7-yl]propanamide;oxetan-2-ylmethyl 4-methylbenzenesulfonate.

What is the SMILES notation for (2S)-N-[2-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-(3-methyl-2,6-dioxopurin-7-yl)propanamide;(2S)-N-[2-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-[3-methyl-1-(oxetan-2-ylmethyl)-2,6-dioxopurin-7-yl]propanamide;oxetan-2-ylmethyl 4-methylbenzenesulfonate?

The canonical SMILES for (2S)-N-[2-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-(3-methyl-2,6-dioxopurin-7-yl)propanamide;(2S)-N-[2-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-[3-methyl-1-(oxetan-2-ylmethyl)-2,6-dioxopurin-7-yl]propanamide;oxetan-2-ylmethyl 4-methylbenzenesulfonate is C[C@@H](C(=O)Nc1csc(-c2cnc(N3CC4CC4C3)nc2)n1)n1cnc2c1c(=O)[nH]c(=O)n2C.C[C@@H](C(=O)Nc1csc(-c2cnc(N3CC4CC4C3)nc2)n1)n1cnc2c1c(=O)n(CC1CCO1)c(=O)n2C.Cc1ccc(S(=O)(=O)OCC2CCO2)cc1.

What is the InChIKey of (2S)-N-[2-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-(3-methyl-2,6-dioxopurin-7-yl)propanamide;(2S)-N-[2-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-[3-methyl-1-(oxetan-2-ylmethyl)-2,6-dioxopurin-7-yl]propanamide;oxetan-2-ylmethyl 4-methylbenzenesulfonate?

The InChIKey is RQRONOJCECPFGD-VAMOZDHTSA-N. The full InChI is InChI=1S/C25H27N9O4S.C21H21N9O3S.C11H14O4S/c1-13(34-12-28-20-19(34)23(36)33(25(37)31(20)2)10-17-3-4-38-17)21(35)29-18-11-39-22(30-18)16-6-26-24(27-7-16)32-8-14-5-15(14)9-32;1-10(30-9-24-16-15(30)18(32)27-21(33)28(16)2)17(31)25-14-8-34-19(26-14)13-4-22-20(23-5-13)29-6-11-3-12(11)7-29;1-9-2-4-11(5-3-9)16(12,13)15-8-10-6-7-14-10/h6-7,11-15,17H,3-5,8-10H2,1-2H3,(H,29,35);4-5,8-12H,3,6-7H2,1-2H3,(H,25,31)(H,27,32,33);2-5,10H,6-8H2,1H3/t13-,14?,15?,17?;10-,11?,12?;/m00./s1.

What are the key properties of (2S)-N-[2-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-(3-methyl-2,6-dioxopurin-7-yl)propanamide;(2S)-N-[2-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-[3-methyl-1-(oxetan-2-ylmethyl)-2,6-dioxopurin-7-yl]propanamide;oxetan-2-ylmethyl 4-methylbenzenesulfonate?

(2S)-N-[2-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-(3-methyl-2,6-dioxopurin-7-yl)propanamide;(2S)-N-[2-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-[3-methyl-1-(oxetan-2-ylmethyl)-2,6-dioxopurin-7-yl]propanamide;oxetan-2-ylmethyl 4-methylbenzenesulfonate has a molecular weight of 1271.44 g/mol, XLogP of 3.74, 16 rotatable bonds, 3 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[2-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-(3-methyl-2,6-dioxopurin-7-yl)propanamide;(2S)-N-[2-[2-(3-azabicyclo[3.1.0]hexan-3-yl)pyrimidin-5-yl]-1,3-thiazol-4-yl]-2-[3-methyl-1-(oxetan-2-ylmethyl)-2,6-dioxopurin-7-yl]propanamide;oxetan-2-ylmethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 160701632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).