butane;tert-butyl N-[2-[(7-chloro-8-fluoro-5-methoxy-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)amino]ethyl]-N-methylcarbamate

C21H33ClFN5O3S — CID 170594393

IUPACbutane;tert-butyl N-[2-[(7-chloro-8-fluoro-5-methoxy-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)amino]ethyl]-N-methylcarbamate
SMILESCCCC.COc1nc(Cl)c(F)c2nc(SC)nc(NCCN(C)C(=O)OC(C)(C)C)c12
InChIInChI=1S/C17H23ClFN5O3S.C4H10/c1-17(2,3)27-16(25)24(4)8-7-20-13-9-11(21-15(23-13)28-6)10(19)12(18)22-14(9)26-5;1-3-4-2/h7-8H2,1-6H3,(H,20,21,23);3-4H2,1-2H3
InChIKeyYCRNLRSESGLCAP-UHFFFAOYSA-N
MW490.05 g/mol
LogP5.63
Rot. Bonds7

About butane;tert-butyl N-[2-[(7-chloro-8-fluoro-5-methoxy-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)amino]ethyl]-N-methylcarbamate

butane;tert-butyl N-[2-[(7-chloro-8-fluoro-5-methoxy-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)amino]ethyl]-N-methylcarbamate (PubChem CID 170594393) has the molecular formula C21H33ClFN5O3S and a molecular weight of 490.05 g/mol. Its IUPAC name is butane;tert-butyl N-[2-[(7-chloro-8-fluoro-5-methoxy-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)amino]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Namebutane;tert-butyl N-[2-[(7-chloro-8-fluoro-5-methoxy-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)amino]ethyl]-N-methylcarbamate
PubChem CID170594393
Molecular FormulaC21H33ClFN5O3S
Molecular Weight490.05 g/mol
Exact Mass489.20
IUPAC Namebutane;tert-butyl N-[2-[(7-chloro-8-fluoro-5-methoxy-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)amino]ethyl]-N-methylcarbamate
SMILESCCCC.COc1nc(Cl)c(F)c2nc(SC)nc(NCCN(C)C(=O)OC(C)(C)C)c12
InChIInChI=1S/C17H23ClFN5O3S.C4H10/c1-17(2,3)27-16(25)24(4)8-7-20-13-9-11(21-15(23-13)28-6)10(19)12(18)22-14(9)26-5;1-3-4-2/h7-8H2,1-6H3,(H,20,21,23);3-4H2,1-2H3
InChIKeyYCRNLRSESGLCAP-UHFFFAOYSA-N
XLogP5.63
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.05
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-(7-chloro-8-fluoro-5-methoxy-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 164889494
tert-butyl N-methyl-N-[2-(propylamino)ethyl]carbamate
CID 89066320
tert-butyl N-[2-(4-iodoanilino)ethyl]-N-methylcarbamate
CID 118929260
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-[5-(4-amino-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-5-yl)-2-ethylpentyl]-N-butylcarbamate
CID 169255179
7-chloro-4-(ethylamino)-8-fluoro-2-methylsulfanyl-6H-pyrido[4,3-d]pyrimidin-5-one
CID 176974340
tert-butyl (1R,5S)-3-(2,7-dichloro-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-4-yl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 166069162
tert-butyl (4R,7S)-13-chloro-9-ethyl-14-fluoro-17-methylsulfanyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene-20-carboxylate
CID 176778360
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-methyl-N-[2-(4-nitroanilino)ethyl]carbamate
CID 138521625
tert-butyl N-methyl-N-[(2-methylsulfanylpyrimidin-4-yl)methyl]carbamate
CID 140802489
tert-butyl N-methyl-N-(3-trimethylsilylpropyl)carbamate
CID 159187536

Frequently Asked Questions

What is the IUPAC name of butane;tert-butyl N-[2-[(7-chloro-8-fluoro-5-methoxy-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)amino]ethyl]-N-methylcarbamate?
The IUPAC name of 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) is butane;tert-butyl N-[2-[(7-chloro-8-fluoro-5-methoxy-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)amino]ethyl]-N-methylcarbamate.
What is the SMILES notation for butane;tert-butyl N-[2-[(7-chloro-8-fluoro-5-methoxy-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)amino]ethyl]-N-methylcarbamate?
The canonical SMILES for butane;tert-butyl N-[2-[(7-chloro-8-fluoro-5-methoxy-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)amino]ethyl]-N-methylcarbamate is CCCC.COc1nc(Cl)c(F)c2nc(SC)nc(NCCN(C)C(=O)OC(C)(C)C)c12.
What is the InChIKey of butane;tert-butyl N-[2-[(7-chloro-8-fluoro-5-methoxy-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)amino]ethyl]-N-methylcarbamate?
The InChIKey is YCRNLRSESGLCAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClFN5O3S.C4H10/c1-17(2,3)27-16(25)24(4)8-7-20-13-9-11(21-15(23-13)28-6)10(19)12(18)22-14(9)26-5;1-3-4-2/h7-8H2,1-6H3,(H,20,21,23);3-4H2,1-2H3.
What are the key properties of butane;tert-butyl N-[2-[(7-chloro-8-fluoro-5-methoxy-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)amino]ethyl]-N-methylcarbamate?
butane;tert-butyl N-[2-[(7-chloro-8-fluoro-5-methoxy-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)amino]ethyl]-N-methylcarbamate has a molecular weight of 490.05 g/mol, XLogP of 5.63, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for butane;tert-butyl N-[2-[(7-chloro-8-fluoro-5-methoxy-2-methylsulfanylpyrido[4,3-d]pyrimidin-4-yl)amino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 170594393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).