tert-butyl N-[5-[(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-hydroxymethyl]-2-pyridinyl]-N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]carbamate;tert-butyl N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-N-(5-formyl-2-pyridinyl)carbamate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;5-[[6-[(5-fluoro-2-methoxy-3-pyridinyl)methylamino]-3-pyridinyl]methyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one

C67H65Cl2F3N18O10 — CID 159458555

About tert-butyl N-[5-[(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-hydroxymethyl]-2-pyridinyl]-N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]carbamate;tert-butyl N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-N-(5-formyl-2-pyridinyl)carbamate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;5-[[6-[(5-fluoro-2-methoxy-3-pyridinyl)methylamino]-3-pyridinyl]methyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one

tert-butyl N-[5-[(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-hydroxymethyl]-2-pyridinyl]-N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]carbamate;tert-butyl N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-N-(5-formyl-2-pyridinyl)carbamate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;5-[[6-[(5-fluoro-2-methoxy-3-pyridinyl)methylamino]-3-pyridinyl]methyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 159458555) has the molecular formula C67H65Cl2F3N18O10 and a molecular weight of 1410.27 g/mol. Its IUPAC name is tert-butyl N-[5-[(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-hydroxymethyl]-2-pyridinyl]-N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]carbamate;tert-butyl N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-N-(5-formyl-2-pyridinyl)carbamate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;5-[[6-[(5-fluoro-2-methoxy-3-pyridinyl)methylamino]-3-pyridinyl]methyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: tert-butyl N-[5-[(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-hydroxymethyl]-2-pyridinyl]-N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]carbamate;tert-butyl N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-N-(5-formyl-2-pyridinyl)carbamate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;5-[[6-[(5-fluoro-2-methoxy-3-pyridinyl)methylamino]-3-pyridinyl]methyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
• PubChem CID: 159458555
• Molecular Formula: C67H65Cl2F3N18O10
• Molecular Weight: 1410.27 g/mol
• Exact Mass: 1408.45
• IUPAC Name: tert-butyl N-[5-[(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-hydroxymethyl]-2-pyridinyl]-N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]carbamate;tert-butyl N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-N-(5-formyl-2-pyridinyl)carbamate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;5-[[6-[(5-fluoro-2-methoxy-3-pyridinyl)methylamino]-3-pyridinyl]methyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one
• SMILES: COc1ncc(F)cc1CN(C(=O)OC(C)(C)C)c1ccc(C(O)c2c[nH]c3ncnc(Cl)c23)cn1.COc1ncc(F)cc1CN(C(=O)OC(C)(C)C)c1ccc(C=O)cn1.COc1ncc(F)cc1CNc1ccc(Cc2c[nH]c3nc[nH]c(=O)c23)cn1.Clc1ncnc2[nH]ccc12
• InChI: InChI=1S/C24H24ClFN6O4.C19H17FN6O2.C18H20FN3O4.C6H4ClN3/c1-24(2,3)36-23(34)32(11-14-7-15(26)9-29-22(14)35-4)17-6-5-13(8-27-17)19(33)16-10-28-21-18(16)20(25)30-12-31-21;1-28-19-13(5-14(20)9-24-19)8-22-15-3-2-11(6-21-15)4-12-7-23-17-16(12)18(27)26-10-25-17;1-18(2,3)26-17(24)22(15-6-5-12(11-23)8-20-15)10-13-7-14(19)9-21-16(13)25-4;7-5-4-1-2-8-6(4)10-3-9-5/h5-10,12,19,33H,11H2,1-4H3,(H,28,30,31);2-3,5-7,9-10H,4,8H2,1H3,(H,21,22)(H2,23,25,26,27);5-9,11H,10H2,1-4H3;1-3H,(H,8,9,10)
• InChIKey: LUHHMWZYJZQPSO-UHFFFAOYSA-N
• XLogP: 11.95
• TPSA: 358.12 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 17
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1410.27
LogP ≤ 5	11.95
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-[(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-hydroxymethyl]-2-pyridinyl]-N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]carbamate;tert-butyl N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-N-(5-formyl-2-pyridinyl)carbamate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;5-[[6-[(5-fluoro-2-methoxy-3-pyridinyl)methylamino]-3-pyridinyl]methyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?

The IUPAC name of tert-butyl N-[5-[(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-hydroxymethyl]-2-pyridinyl]-N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]carbamate;tert-butyl N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-N-(5-formyl-2-pyridinyl)carbamate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;5-[[6-[(5-fluoro-2-methoxy-3-pyridinyl)methylamino]-3-pyridinyl]methyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one (CID 159458555) is tert-butyl N-[5-[(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-hydroxymethyl]-2-pyridinyl]-N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]carbamate;tert-butyl N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-N-(5-formyl-2-pyridinyl)carbamate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;5-[[6-[(5-fluoro-2-methoxy-3-pyridinyl)methylamino]-3-pyridinyl]methyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one.

What is the SMILES notation for tert-butyl N-[5-[(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-hydroxymethyl]-2-pyridinyl]-N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]carbamate;tert-butyl N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-N-(5-formyl-2-pyridinyl)carbamate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;5-[[6-[(5-fluoro-2-methoxy-3-pyridinyl)methylamino]-3-pyridinyl]methyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?

The canonical SMILES for tert-butyl N-[5-[(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-hydroxymethyl]-2-pyridinyl]-N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]carbamate;tert-butyl N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-N-(5-formyl-2-pyridinyl)carbamate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;5-[[6-[(5-fluoro-2-methoxy-3-pyridinyl)methylamino]-3-pyridinyl]methyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one is COc1ncc(F)cc1CN(C(=O)OC(C)(C)C)c1ccc(C(O)c2c[nH]c3ncnc(Cl)c23)cn1.COc1ncc(F)cc1CN(C(=O)OC(C)(C)C)c1ccc(C=O)cn1.COc1ncc(F)cc1CNc1ccc(Cc2c[nH]c3nc[nH]c(=O)c23)cn1.Clc1ncnc2[nH]ccc12.

What is the InChIKey of tert-butyl N-[5-[(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-hydroxymethyl]-2-pyridinyl]-N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]carbamate;tert-butyl N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-N-(5-formyl-2-pyridinyl)carbamate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;5-[[6-[(5-fluoro-2-methoxy-3-pyridinyl)methylamino]-3-pyridinyl]methyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?

The InChIKey is LUHHMWZYJZQPSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClFN6O4.C19H17FN6O2.C18H20FN3O4.C6H4ClN3/c1-24(2,3)36-23(34)32(11-14-7-15(26)9-29-22(14)35-4)17-6-5-13(8-27-17)19(33)16-10-28-21-18(16)20(25)30-12-31-21;1-28-19-13(5-14(20)9-24-19)8-22-15-3-2-11(6-21-15)4-12-7-23-17-16(12)18(27)26-10-25-17;1-18(2,3)26-17(24)22(15-6-5-12(11-23)8-20-15)10-13-7-14(19)9-21-16(13)25-4;7-5-4-1-2-8-6(4)10-3-9-5/h5-10,12,19,33H,11H2,1-4H3,(H,28,30,31);2-3,5-7,9-10H,4,8H2,1H3,(H,21,22)(H2,23,25,26,27);5-9,11H,10H2,1-4H3;1-3H,(H,8,9,10).

What are the key properties of tert-butyl N-[5-[(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-hydroxymethyl]-2-pyridinyl]-N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]carbamate;tert-butyl N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-N-(5-formyl-2-pyridinyl)carbamate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;5-[[6-[(5-fluoro-2-methoxy-3-pyridinyl)methylamino]-3-pyridinyl]methyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one?

tert-butyl N-[5-[(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-hydroxymethyl]-2-pyridinyl]-N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]carbamate;tert-butyl N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-N-(5-formyl-2-pyridinyl)carbamate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;5-[[6-[(5-fluoro-2-methoxy-3-pyridinyl)methylamino]-3-pyridinyl]methyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 1410.27 g/mol, XLogP of 11.95, 17 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[5-[(4-chloro-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-hydroxymethyl]-2-pyridinyl]-N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]carbamate;tert-butyl N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-N-(5-formyl-2-pyridinyl)carbamate;4-chloro-7H-pyrrolo[2,3-d]pyrimidine;5-[[6-[(5-fluoro-2-methoxy-3-pyridinyl)methylamino]-3-pyridinyl]methyl]-3,7-dihydropyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 159458555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).