tert-butyl N-[5-(4-amino-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-5-yl)-2-ethylpentyl]-N-butylcarbamate

C25H39ClFN5O2S — CID 169255179

IUPACtert-butyl N-[5-(4-amino-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-5-yl)-2-ethylpentyl]-N-butylcarbamate
SMILESCCCCN(CC(CC)CCCc1nc(Cl)c(F)c2nc(SCC)nc(N)c12)C(=O)OC(C)(C)C
InChIInChI=1S/C25H39ClFN5O2S/c1-7-10-14-32(24(33)34-25(4,5)6)15-16(8-2)12-11-13-17-18-20(19(27)21(26)29-17)30-23(35-9-3)31-22(18)28/h16H,7-15H2,1-6H3,(H2,28,30,31)
InChIKeyPHGHYSFDVNMIQS-UHFFFAOYSA-N
MW528.14 g/mol
LogP6.90
Rot. Bonds12

About tert-butyl N-[5-(4-amino-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-5-yl)-2-ethylpentyl]-N-butylcarbamate

tert-butyl N-[5-(4-amino-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-5-yl)-2-ethylpentyl]-N-butylcarbamate (PubChem CID 169255179) has the molecular formula C25H39ClFN5O2S and a molecular weight of 528.14 g/mol. Its IUPAC name is tert-butyl N-[5-(4-amino-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-5-yl)-2-ethylpentyl]-N-butylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[5-(4-amino-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-5-yl)-2-ethylpentyl]-N-butylcarbamate
PubChem CID169255179
Molecular FormulaC25H39ClFN5O2S
Molecular Weight528.14 g/mol
Exact Mass527.25
IUPAC Nametert-butyl N-[5-(4-amino-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-5-yl)-2-ethylpentyl]-N-butylcarbamate
SMILESCCCCN(CC(CC)CCCc1nc(Cl)c(F)c2nc(SCC)nc(N)c12)C(=O)OC(C)(C)C
InChIInChI=1S/C25H39ClFN5O2S/c1-7-10-14-32(24(33)34-25(4,5)6)15-16(8-2)12-11-13-17-18-20(19(27)21(26)29-17)30-23(35-9-3)31-22(18)28/h16H,7-15H2,1-6H3,(H2,28,30,31)
InChIKeyPHGHYSFDVNMIQS-UHFFFAOYSA-N
XLogP6.90
TPSA94.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.14
LogP ≤ 56.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[6-[4-amino-7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-5-yl]hexyl]-N-butylcarbamate
CID 169255162
tert-butyl N-[(7-chloro-3-ethylsulfanyl-6-fluoro-10-methyl-2,4,8,14-tetrazatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaen-13-yl)methyl]-N-propylcarbamate
CID 169255548
tert-butyl N-[2-[[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]methyl]nonyl]-N-pentylcarbamate
CID 142044544
tert-butyl N-(2-aminohexyl)-N-butylcarbamate
CID 163596345
butane;tert-butyl N-[2-[(7-chloro-8-fluoro-5-methoxy-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)amino]ethyl]-N-methylcarbamate
CID 170594393
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
tert-butyl N-butyl-N-(2-chloroethyl)carbamate
CID 114293365
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
tert-butyl N,N-dipentylcarbamate
CID 65142743
tert-butyl N-[2-[[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]methyl]-8-(4,8,13-trimethylheptadecanoylamino)octyl]-N-pentylcarbamate
CID 59301993
tert-butyl N-[(6R)-6-chlorooctyl]-N-propylcarbamate
CID 129405651
methyl 2-methyl-3-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]propanoate
CID 156850157

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[5-(4-amino-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-5-yl)-2-ethylpentyl]-N-butylcarbamate?
The IUPAC name of tert-butyl N-[5-(4-amino-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-5-yl)-2-ethylpentyl]-N-butylcarbamate (CID 169255179) is tert-butyl N-[5-(4-amino-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-5-yl)-2-ethylpentyl]-N-butylcarbamate.
What is the SMILES notation for tert-butyl N-[5-(4-amino-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-5-yl)-2-ethylpentyl]-N-butylcarbamate?
The canonical SMILES for tert-butyl N-[5-(4-amino-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-5-yl)-2-ethylpentyl]-N-butylcarbamate is CCCCN(CC(CC)CCCc1nc(Cl)c(F)c2nc(SCC)nc(N)c12)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[5-(4-amino-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-5-yl)-2-ethylpentyl]-N-butylcarbamate?
The InChIKey is PHGHYSFDVNMIQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39ClFN5O2S/c1-7-10-14-32(24(33)34-25(4,5)6)15-16(8-2)12-11-13-17-18-20(19(27)21(26)29-17)30-23(35-9-3)31-22(18)28/h16H,7-15H2,1-6H3,(H2,28,30,31).
What are the key properties of tert-butyl N-[5-(4-amino-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-5-yl)-2-ethylpentyl]-N-butylcarbamate?
tert-butyl N-[5-(4-amino-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-5-yl)-2-ethylpentyl]-N-butylcarbamate has a molecular weight of 528.14 g/mol, XLogP of 6.90, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[5-(4-amino-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-5-yl)-2-ethylpentyl]-N-butylcarbamate is sourced from PubChem (CID 169255179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).