tert-butyl N-[(5R)-5-(4-amino-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-5-yl)-2-propan-2-ylhexyl]-N-propylcarbamate

C26H41ClFN5O2S — CID 169254895

About tert-butyl N-[(5R)-5-(4-amino-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-5-yl)-2-propan-2-ylhexyl]-N-propylcarbamate

tert-butyl N-[(5R)-5-(4-amino-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-5-yl)-2-propan-2-ylhexyl]-N-propylcarbamate (PubChem CID 169254895) has the molecular formula C26H41ClFN5O2S and a molecular weight of 542.17 g/mol. Its IUPAC name is tert-butyl N-[(5R)-5-(4-amino-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-5-yl)-2-propan-2-ylhexyl]-N-propylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(5R)-5-(4-amino-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-5-yl)-2-propan-2-ylhexyl]-N-propylcarbamate
• PubChem CID: 169254895
• Molecular Formula: C26H41ClFN5O2S
• Molecular Weight: 542.17 g/mol
• Exact Mass: 541.27
• IUPAC Name: tert-butyl N-[(5R)-5-(4-amino-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-5-yl)-2-propan-2-ylhexyl]-N-propylcarbamate
• SMILES: CCCN(CC(CC[C@@H](C)c1nc(Cl)c(F)c2nc(SCC)nc(N)c12)C(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C26H41ClFN5O2S/c1-9-13-33(25(34)35-26(6,7)8)14-17(15(3)4)12-11-16(5)20-18-21(19(28)22(27)30-20)31-24(36-10-2)32-23(18)29/h15-17H,9-14H2,1-8H3,(H2,29,31,32)/t16-,17?/m1/s1
• InChIKey: PGYLYDLYOAFPOJ-TZHYSIJRSA-N
• XLogP: 7.31
• TPSA: 94.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.17
LogP ≤ 5	7.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(5R)-5-(4-amino-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-5-yl)-2-propan-2-ylhexyl]-N-propylcarbamate?

The IUPAC name of tert-butyl N-[(5R)-5-(4-amino-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-5-yl)-2-propan-2-ylhexyl]-N-propylcarbamate (CID 169254895) is tert-butyl N-[(5R)-5-(4-amino-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-5-yl)-2-propan-2-ylhexyl]-N-propylcarbamate.

What is the SMILES notation for tert-butyl N-[(5R)-5-(4-amino-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-5-yl)-2-propan-2-ylhexyl]-N-propylcarbamate?

The canonical SMILES for tert-butyl N-[(5R)-5-(4-amino-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-5-yl)-2-propan-2-ylhexyl]-N-propylcarbamate is CCCN(CC(CC[C@@H](C)c1nc(Cl)c(F)c2nc(SCC)nc(N)c12)C(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(5R)-5-(4-amino-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-5-yl)-2-propan-2-ylhexyl]-N-propylcarbamate?

The InChIKey is PGYLYDLYOAFPOJ-TZHYSIJRSA-N. The full InChI is InChI=1S/C26H41ClFN5O2S/c1-9-13-33(25(34)35-26(6,7)8)14-17(15(3)4)12-11-16(5)20-18-21(19(28)22(27)30-20)31-24(36-10-2)32-23(18)29/h15-17H,9-14H2,1-8H3,(H2,29,31,32)/t16-,17?/m1/s1.

What are the key properties of tert-butyl N-[(5R)-5-(4-amino-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-5-yl)-2-propan-2-ylhexyl]-N-propylcarbamate?

tert-butyl N-[(5R)-5-(4-amino-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-5-yl)-2-propan-2-ylhexyl]-N-propylcarbamate has a molecular weight of 542.17 g/mol, XLogP of 7.31, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(5R)-5-(4-amino-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-5-yl)-2-propan-2-ylhexyl]-N-propylcarbamate is sourced from PubChem (CID 169254895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).