sodium;argon;tert-butyl 6-(bromomethyl)-4-chloro-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;tert-butyl 4-chloro-6-(hydroxymethyl)-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;methane;(4-methyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)methanol;hydroxide

C53H61Ar3BrCl2N9NaO7 — CID 162167301

About sodium;argon;tert-butyl 6-(bromomethyl)-4-chloro-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;tert-butyl 4-chloro-6-(hydroxymethyl)-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;methane;(4-methyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)methanol;hydroxide

sodium;argon;tert-butyl 6-(bromomethyl)-4-chloro-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;tert-butyl 4-chloro-6-(hydroxymethyl)-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;methane;(4-methyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)methanol;hydroxide (PubChem CID 162167301) has the molecular formula C53H61Ar3BrCl2N9NaO7 and a molecular weight of 1229.77 g/mol. Its IUPAC name is sodium;argon;tert-butyl 6-(bromomethyl)-4-chloro-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;tert-butyl 4-chloro-6-(hydroxymethyl)-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;methane;(4-methyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)methanol;hydroxide.

Molecular Properties

• Compound Name: sodium;argon;tert-butyl 6-(bromomethyl)-4-chloro-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;tert-butyl 4-chloro-6-(hydroxymethyl)-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;methane;(4-methyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)methanol;hydroxide
• PubChem CID: 162167301
• Molecular Formula: C53H61Ar3BrCl2N9NaO7
• Molecular Weight: 1229.77 g/mol
• Exact Mass: 1227.20
• IUPAC Name: sodium;argon;tert-butyl 6-(bromomethyl)-4-chloro-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;tert-butyl 4-chloro-6-(hydroxymethyl)-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;methane;(4-methyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)methanol;hydroxide
• SMILES: C.C.C.CC(C)(C)OC(=O)n1c(CBr)cc2c(Cl)nc(-c3ccccc3)nc21.CC(C)(C)OC(=O)n1c(CO)cc2c(Cl)nc(-c3ccccc3)nc21.Cc1nc(-c2ccccc2)nc2[nH]c(CO)cc12.[Ar].[Ar].[Ar].[Na+].[OH-]
• InChI: InChI=1S/C18H17BrClN3O2.C18H18ClN3O3.C14H13N3O.3CH4.3Ar.Na.H2O/c1-18(2,3)25-17(24)23-12(10-19)9-13-14(20)21-15(22-16(13)23)11-7-5-4-6-8-11;1-18(2,3)25-17(24)22-12(10-23)9-13-14(19)20-15(21-16(13)22)11-7-5-4-6-8-11;1-9-12-7-11(8-18)16-14(12)17-13(15-9)10-5-3-2-4-6-10;;;;;;;;/h4-9H,10H2,1-3H3;4-9,23H,10H2,1-3H3;2-7,18H,8H2,1H3,(H,15,16,17);3*1H4;;;;;1H2/q;;;;;;;;;+1;/p-1
• InChIKey: ZNHMTUNUYWMTFS-UHFFFAOYSA-M
• XLogP: 10.62
• TPSA: 226.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1229.77
LogP ≤ 5	10.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium;argon;tert-butyl 6-(bromomethyl)-4-chloro-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;tert-butyl 4-chloro-6-(hydroxymethyl)-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;methane;(4-methyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)methanol;hydroxide?

The IUPAC name of sodium;argon;tert-butyl 6-(bromomethyl)-4-chloro-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;tert-butyl 4-chloro-6-(hydroxymethyl)-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;methane;(4-methyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)methanol;hydroxide (CID 162167301) is sodium;argon;tert-butyl 6-(bromomethyl)-4-chloro-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;tert-butyl 4-chloro-6-(hydroxymethyl)-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;methane;(4-methyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)methanol;hydroxide.

What is the SMILES notation for sodium;argon;tert-butyl 6-(bromomethyl)-4-chloro-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;tert-butyl 4-chloro-6-(hydroxymethyl)-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;methane;(4-methyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)methanol;hydroxide?

The canonical SMILES for sodium;argon;tert-butyl 6-(bromomethyl)-4-chloro-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;tert-butyl 4-chloro-6-(hydroxymethyl)-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;methane;(4-methyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)methanol;hydroxide is C.C.C.CC(C)(C)OC(=O)n1c(CBr)cc2c(Cl)nc(-c3ccccc3)nc21.CC(C)(C)OC(=O)n1c(CO)cc2c(Cl)nc(-c3ccccc3)nc21.Cc1nc(-c2ccccc2)nc2[nH]c(CO)cc12.[Ar].[Ar].[Ar].[Na+].[OH-].

What is the InChIKey of sodium;argon;tert-butyl 6-(bromomethyl)-4-chloro-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;tert-butyl 4-chloro-6-(hydroxymethyl)-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;methane;(4-methyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)methanol;hydroxide?

The InChIKey is ZNHMTUNUYWMTFS-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H17BrClN3O2.C18H18ClN3O3.C14H13N3O.3CH4.3Ar.Na.H2O/c1-18(2,3)25-17(24)23-12(10-19)9-13-14(20)21-15(22-16(13)23)11-7-5-4-6-8-11;1-18(2,3)25-17(24)22-12(10-23)9-13-14(19)20-15(21-16(13)22)11-7-5-4-6-8-11;1-9-12-7-11(8-18)16-14(12)17-13(15-9)10-5-3-2-4-6-10;;;;;;;;/h4-9H,10H2,1-3H3;4-9,23H,10H2,1-3H3;2-7,18H,8H2,1H3,(H,15,16,17);3*1H4;;;;;1H2/q;;;;;;;;;+1;/p-1.

What are the key properties of sodium;argon;tert-butyl 6-(bromomethyl)-4-chloro-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;tert-butyl 4-chloro-6-(hydroxymethyl)-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;methane;(4-methyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)methanol;hydroxide?

sodium;argon;tert-butyl 6-(bromomethyl)-4-chloro-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;tert-butyl 4-chloro-6-(hydroxymethyl)-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;methane;(4-methyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)methanol;hydroxide has a molecular weight of 1229.77 g/mol, XLogP of 10.62, 6 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;argon;tert-butyl 6-(bromomethyl)-4-chloro-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;tert-butyl 4-chloro-6-(hydroxymethyl)-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;methane;(4-methyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-6-yl)methanol;hydroxide is sourced from PubChem (CID 162167301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).