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

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

tert-butyl N-(2-aminoethyl)-N-[3-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]butyl]carbamate;ethane (PubChem CID 177041550) has the molecular formula C21H33ClFN5O4S and a molecular weight of 506.04 g/mol. Its IUPAC name is tert-butyl N-(2-aminoethyl)-N-[3-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]butyl]carbamate;ethane.

Molecular Properties

Compound Name	tert-butyl N-(2-aminoethyl)-N-[3-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]butyl]carbamate;ethane
PubChem CID	177041550
Molecular Formula	C21H33ClFN5O4S
Molecular Weight	506.04 g/mol
Exact Mass	505.19
IUPAC Name	tert-butyl N-(2-aminoethyl)-N-[3-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]butyl]carbamate;ethane
SMILES	CC.CSc1nc2c(F)c(Cl)nc(OC(C)CCN(CCN)C(=O)OC(C)(C)C)c2c(=O)[nH]1
InChI	InChI=1S/C19H27ClFN5O4S.C2H6/c1-10(6-8-26(9-7-22)18(28)30-19(2,3)4)29-16-11-13(12(21)14(20)24-16)23-17(31-5)25-15(11)27;1-2/h10H,6-9,22H2,1-5H3,(H,23,25,27);1-2H3
InChIKey	ZXZWLDHUSOMQIL-UHFFFAOYSA-N
XLogP	4.21
TPSA	123.43 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	8
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.04
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-aminoethyl)-N-[3-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]butyl]carbamate;ethane?

The IUPAC name of tert-butyl N-(2-aminoethyl)-N-[3-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]butyl]carbamate;ethane (CID 177041550) is tert-butyl N-(2-aminoethyl)-N-[3-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]butyl]carbamate;ethane.

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

The canonical SMILES for tert-butyl N-(2-aminoethyl)-N-[3-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]butyl]carbamate;ethane is CC.CSc1nc2c(F)c(Cl)nc(OC(C)CCN(CCN)C(=O)OC(C)(C)C)c2c(=O)[nH]1.

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

The InChIKey is ZXZWLDHUSOMQIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27ClFN5O4S.C2H6/c1-10(6-8-26(9-7-22)18(28)30-19(2,3)4)29-16-11-13(12(21)14(20)24-16)23-17(31-5)25-15(11)27;1-2/h10H,6-9,22H2,1-5H3,(H,23,25,27);1-2H3.

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

tert-butyl N-(2-aminoethyl)-N-[3-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]butyl]carbamate;ethane has a molecular weight of 506.04 g/mol, XLogP of 4.21, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-(2-aminoethyl)-N-[3-[(7-chloro-8-fluoro-2-methylsulfanyl-4-oxo-3H-pyrido[4,3-d]pyrimidin-5-yl)oxy]butyl]carbamate;ethane is sourced from PubChem (CID 177041550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).