tert-butyl 6-(bromomethyl)-4-chloro-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;tert-butyl 4-chloro-2-phenyl-6-(thiomorpholin-4-ylmethyl)pyrrolo[2,3-d]pyrimidine-7-carboxylate;4-[[2-phenyl-6-(thiomorpholin-4-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexan-1-ol

C63H71BrCl2N12O5S2 — CID 162241282

About tert-butyl 6-(bromomethyl)-4-chloro-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;tert-butyl 4-chloro-2-phenyl-6-(thiomorpholin-4-ylmethyl)pyrrolo[2,3-d]pyrimidine-7-carboxylate;4-[[2-phenyl-6-(thiomorpholin-4-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexan-1-ol

tert-butyl 6-(bromomethyl)-4-chloro-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;tert-butyl 4-chloro-2-phenyl-6-(thiomorpholin-4-ylmethyl)pyrrolo[2,3-d]pyrimidine-7-carboxylate;4-[[2-phenyl-6-(thiomorpholin-4-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexan-1-ol (PubChem CID 162241282) has the molecular formula C63H71BrCl2N12O5S2 and a molecular weight of 1291.28 g/mol. Its IUPAC name is tert-butyl 6-(bromomethyl)-4-chloro-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;tert-butyl 4-chloro-2-phenyl-6-(thiomorpholin-4-ylmethyl)pyrrolo[2,3-d]pyrimidine-7-carboxylate;4-[[2-phenyl-6-(thiomorpholin-4-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexan-1-ol.

Molecular Properties

• Compound Name: tert-butyl 6-(bromomethyl)-4-chloro-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;tert-butyl 4-chloro-2-phenyl-6-(thiomorpholin-4-ylmethyl)pyrrolo[2,3-d]pyrimidine-7-carboxylate;4-[[2-phenyl-6-(thiomorpholin-4-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexan-1-ol
• PubChem CID: 162241282
• Molecular Formula: C63H71BrCl2N12O5S2
• Molecular Weight: 1291.28 g/mol
• Exact Mass: 1288.37
• IUPAC Name: tert-butyl 6-(bromomethyl)-4-chloro-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;tert-butyl 4-chloro-2-phenyl-6-(thiomorpholin-4-ylmethyl)pyrrolo[2,3-d]pyrimidine-7-carboxylate;4-[[2-phenyl-6-(thiomorpholin-4-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexan-1-ol
• SMILES: CC(C)(C)OC(=O)n1c(CBr)cc2c(Cl)nc(-c3ccccc3)nc21.CC(C)(C)OC(=O)n1c(CN2CCSCC2)cc2c(Cl)nc(-c3ccccc3)nc21.OC1CCC(Nc2nc(-c3ccccc3)nc3[nH]c(CN4CCSCC4)cc23)CC1
• InChI: InChI=1S/C23H29N5OS.C22H25ClN4O2S.C18H17BrClN3O2/c29-19-8-6-17(7-9-19)24-22-20-14-18(15-28-10-12-30-13-11-28)25-23(20)27-21(26-22)16-4-2-1-3-5-16;1-22(2,3)29-21(28)27-16(14-26-9-11-30-12-10-26)13-17-18(23)24-19(25-20(17)27)15-7-5-4-6-8-15;1-18(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/h1-5,14,17,19,29H,6-13,15H2,(H2,24,25,26,27);4-8,13H,9-12,14H2,1-3H3;4-9H,10H2,1-3H3
• InChIKey: ZWSWYXNQWKUPIN-UHFFFAOYSA-N
• XLogP: 14.40
• TPSA: 194.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1291.28
LogP ≤ 5	14.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(bromomethyl)-4-chloro-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;tert-butyl 4-chloro-2-phenyl-6-(thiomorpholin-4-ylmethyl)pyrrolo[2,3-d]pyrimidine-7-carboxylate;4-[[2-phenyl-6-(thiomorpholin-4-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexan-1-ol?

The IUPAC name of tert-butyl 6-(bromomethyl)-4-chloro-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;tert-butyl 4-chloro-2-phenyl-6-(thiomorpholin-4-ylmethyl)pyrrolo[2,3-d]pyrimidine-7-carboxylate;4-[[2-phenyl-6-(thiomorpholin-4-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexan-1-ol (CID 162241282) is tert-butyl 6-(bromomethyl)-4-chloro-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;tert-butyl 4-chloro-2-phenyl-6-(thiomorpholin-4-ylmethyl)pyrrolo[2,3-d]pyrimidine-7-carboxylate;4-[[2-phenyl-6-(thiomorpholin-4-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexan-1-ol.

What is the SMILES notation for tert-butyl 6-(bromomethyl)-4-chloro-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;tert-butyl 4-chloro-2-phenyl-6-(thiomorpholin-4-ylmethyl)pyrrolo[2,3-d]pyrimidine-7-carboxylate;4-[[2-phenyl-6-(thiomorpholin-4-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexan-1-ol?

The canonical SMILES for tert-butyl 6-(bromomethyl)-4-chloro-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;tert-butyl 4-chloro-2-phenyl-6-(thiomorpholin-4-ylmethyl)pyrrolo[2,3-d]pyrimidine-7-carboxylate;4-[[2-phenyl-6-(thiomorpholin-4-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexan-1-ol is CC(C)(C)OC(=O)n1c(CBr)cc2c(Cl)nc(-c3ccccc3)nc21.CC(C)(C)OC(=O)n1c(CN2CCSCC2)cc2c(Cl)nc(-c3ccccc3)nc21.OC1CCC(Nc2nc(-c3ccccc3)nc3[nH]c(CN4CCSCC4)cc23)CC1.

What is the InChIKey of tert-butyl 6-(bromomethyl)-4-chloro-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;tert-butyl 4-chloro-2-phenyl-6-(thiomorpholin-4-ylmethyl)pyrrolo[2,3-d]pyrimidine-7-carboxylate;4-[[2-phenyl-6-(thiomorpholin-4-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexan-1-ol?

The InChIKey is ZWSWYXNQWKUPIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5OS.C22H25ClN4O2S.C18H17BrClN3O2/c29-19-8-6-17(7-9-19)24-22-20-14-18(15-28-10-12-30-13-11-28)25-23(20)27-21(26-22)16-4-2-1-3-5-16;1-22(2,3)29-21(28)27-16(14-26-9-11-30-12-10-26)13-17-18(23)24-19(25-20(17)27)15-7-5-4-6-8-15;1-18(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/h1-5,14,17,19,29H,6-13,15H2,(H2,24,25,26,27);4-8,13H,9-12,14H2,1-3H3;4-9H,10H2,1-3H3.

What are the key properties of tert-butyl 6-(bromomethyl)-4-chloro-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;tert-butyl 4-chloro-2-phenyl-6-(thiomorpholin-4-ylmethyl)pyrrolo[2,3-d]pyrimidine-7-carboxylate;4-[[2-phenyl-6-(thiomorpholin-4-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexan-1-ol?

tert-butyl 6-(bromomethyl)-4-chloro-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;tert-butyl 4-chloro-2-phenyl-6-(thiomorpholin-4-ylmethyl)pyrrolo[2,3-d]pyrimidine-7-carboxylate;4-[[2-phenyl-6-(thiomorpholin-4-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexan-1-ol has a molecular weight of 1291.28 g/mol, XLogP of 14.40, 10 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-(bromomethyl)-4-chloro-2-phenylpyrrolo[2,3-d]pyrimidine-7-carboxylate;tert-butyl 4-chloro-2-phenyl-6-(thiomorpholin-4-ylmethyl)pyrrolo[2,3-d]pyrimidine-7-carboxylate;4-[[2-phenyl-6-(thiomorpholin-4-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 162241282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).