tert-butyl N-[4-(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)-3-methylbutyl]-N-[2-(methylamino)ethyl]carbamate;ethane;methane

C24H41ClFN5O3S — CID 177041386

About tert-butyl N-[4-(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)-3-methylbutyl]-N-[2-(methylamino)ethyl]carbamate;ethane;methane

tert-butyl N-[4-(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)-3-methylbutyl]-N-[2-(methylamino)ethyl]carbamate;ethane;methane (PubChem CID 177041386) has the molecular formula C24H41ClFN5O3S and a molecular weight of 534.14 g/mol. Its IUPAC name is tert-butyl N-[4-(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)-3-methylbutyl]-N-[2-(methylamino)ethyl]carbamate;ethane;methane.

Molecular Properties

• Compound Name: tert-butyl N-[4-(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)-3-methylbutyl]-N-[2-(methylamino)ethyl]carbamate;ethane;methane
• PubChem CID: 177041386
• Molecular Formula: C24H41ClFN5O3S
• Molecular Weight: 534.14 g/mol
• Exact Mass: 533.26
• IUPAC Name: tert-butyl N-[4-(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)-3-methylbutyl]-N-[2-(methylamino)ethyl]carbamate;ethane;methane
• SMILES: C.CC.CNCCN(CCC(C)Cc1nc(Cl)c(F)c2nc(SC)[nH]c(=O)c12)C(=O)OC(C)(C)C
• InChI: InChI=1S/C21H31ClFN5O3S.C2H6.CH4/c1-12(7-9-28(10-8-24-5)20(30)31-21(2,3)4)11-13-14-16(15(23)17(22)25-13)26-19(32-6)27-18(14)29;1-2;/h12,24H,7-11H2,1-6H3,(H,26,27,29);1-2H3;1H4
• InChIKey: NMBZOJYVKGGWLT-UHFFFAOYSA-N
• XLogP: 5.52
• TPSA: 100.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.14
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
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-[4-(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)-3-methylbutyl]-N-[2-(methylamino)ethyl]carbamate;ethane;methane?

The IUPAC name of tert-butyl N-[4-(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)-3-methylbutyl]-N-[2-(methylamino)ethyl]carbamate;ethane;methane (CID 177041386) is tert-butyl N-[4-(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)-3-methylbutyl]-N-[2-(methylamino)ethyl]carbamate;ethane;methane.

What is the SMILES notation for tert-butyl N-[4-(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)-3-methylbutyl]-N-[2-(methylamino)ethyl]carbamate;ethane;methane?

The canonical SMILES for tert-butyl N-[4-(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)-3-methylbutyl]-N-[2-(methylamino)ethyl]carbamate;ethane;methane is C.CC.CNCCN(CCC(C)Cc1nc(Cl)c(F)c2nc(SC)[nH]c(=O)c12)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[4-(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)-3-methylbutyl]-N-[2-(methylamino)ethyl]carbamate;ethane;methane?

The InChIKey is NMBZOJYVKGGWLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31ClFN5O3S.C2H6.CH4/c1-12(7-9-28(10-8-24-5)20(30)31-21(2,3)4)11-13-14-16(15(23)17(22)25-13)26-19(32-6)27-18(14)29;1-2;/h12,24H,7-11H2,1-6H3,(H,26,27,29);1-2H3;1H4.

What are the key properties of tert-butyl N-[4-(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)-3-methylbutyl]-N-[2-(methylamino)ethyl]carbamate;ethane;methane?

tert-butyl N-[4-(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)-3-methylbutyl]-N-[2-(methylamino)ethyl]carbamate;ethane;methane has a molecular weight of 534.14 g/mol, XLogP of 5.52, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)-3-methylbutyl]-N-[2-(methylamino)ethyl]carbamate;ethane;methane is sourced from PubChem (CID 177041386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).