tert-butyl 4-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]piperazine-1-carboxylate;ethane

C28H43BBrClFN5O4S — CID 169255772

IUPACtert-butyl 4-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]piperazine-1-carboxylate;ethane
SMILESCC.CCSc1nc(N2CCN(C(=O)OC(C)(C)C)CC2CCB2OC(C)(C)C(C)(C)O2)c2c(Br)nc(Cl)c(F)c2n1
InChIInChI=1S/C26H37BBrClFN5O4S.C2H6/c1-9-40-22-31-18-16(19(28)32-20(29)17(18)30)21(33-22)35-13-12-34(23(36)37-24(2,3)4)14-15(35)10-11-27-38-25(5,6)26(7,8)39-27;1-2/h15H,9-14H2,1-8H3;1-2H3
InChIKeyWREOCFQRYZMNSU-UHFFFAOYSA-N
MW690.92 g/mol
LogP7.63
Rot. Bonds6

About tert-butyl 4-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]piperazine-1-carboxylate;ethane

tert-butyl 4-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]piperazine-1-carboxylate;ethane (PubChem CID 169255772) has the molecular formula C28H43BBrClFN5O4S and a molecular weight of 690.92 g/mol. Its IUPAC name is tert-butyl 4-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]piperazine-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 4-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]piperazine-1-carboxylate;ethane
PubChem CID169255772
Molecular FormulaC28H43BBrClFN5O4S
Molecular Weight690.92 g/mol
Exact Mass689.20
IUPAC Nametert-butyl 4-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]piperazine-1-carboxylate;ethane
SMILESCC.CCSc1nc(N2CCN(C(=O)OC(C)(C)C)CC2CCB2OC(C)(C)C(C)(C)O2)c2c(Br)nc(Cl)c(F)c2n1
InChIInChI=1S/C26H37BBrClFN5O4S.C2H6/c1-9-40-22-31-18-16(19(28)32-20(29)17(18)30)21(33-22)35-13-12-34(23(36)37-24(2,3)4)14-15(35)10-11-27-38-25(5,6)26(7,8)39-27;1-2/h15H,9-14H2,1-8H3;1-2H3
InChIKeyWREOCFQRYZMNSU-UHFFFAOYSA-N
XLogP7.63
TPSA89.91 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.92
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl 4-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]piperazine-1-carboxylate;ethane with MolForge

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Related Compounds

tert-butyl 4-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-but-3-enylpiperazine-1-carboxylate
CID 169254929
tert-butyl 3-(2-acetyloxyethyl)-4-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)piperazine-1-carboxylate
CID 169255546
tert-butyl (1S,2R,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-(2-hydroxyethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 169315258
tert-butyl (1S,2R,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-[(Z)-prop-1-enyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 169315103
tert-butyl (1S,2R,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-but-3-enyl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 169315677
tert-butyl (1S,2S,5S)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-[(2S)-but-3-en-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 170363098
tert-butyl 4-[5-bromo-7-chloro-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3-prop-2-enylpiperazine-1-carboxylate;ethane
CID 169254937
tert-butyl (4R,7S,8S)-13-chloro-17-ethylsulfanyl-14-fluoro-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 169315237
(1S,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
CID 174143062
(1S,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-but-2-en-2-yl-3,8-diazabicyclo[3.2.1]octane-8-carboxylic acid
CID 174143042
tert-butyl (4R,7S,8S,9S)-14-chloro-18-ethylsulfanyl-15-fluoro-9-methyl-2,13,17,19,21-pentazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaene-21-carboxylate
CID 169315615
(1S)-1-[(1R,2S,5S)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-2-yl]-2,2-difluoroethanol
CID 174148619

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]piperazine-1-carboxylate;ethane?
The IUPAC name of tert-butyl 4-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]piperazine-1-carboxylate;ethane (CID 169255772) is tert-butyl 4-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]piperazine-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl 4-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]piperazine-1-carboxylate;ethane?
The canonical SMILES for tert-butyl 4-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]piperazine-1-carboxylate;ethane is CC.CCSc1nc(N2CCN(C(=O)OC(C)(C)C)CC2CCB2OC(C)(C)C(C)(C)O2)c2c(Br)nc(Cl)c(F)c2n1.
What is the InChIKey of tert-butyl 4-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]piperazine-1-carboxylate;ethane?
The InChIKey is WREOCFQRYZMNSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H37BBrClFN5O4S.C2H6/c1-9-40-22-31-18-16(19(28)32-20(29)17(18)30)21(33-22)35-13-12-34(23(36)37-24(2,3)4)14-15(35)10-11-27-38-25(5,6)26(7,8)39-27;1-2/h15H,9-14H2,1-8H3;1-2H3.
What are the key properties of tert-butyl 4-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]piperazine-1-carboxylate;ethane?
tert-butyl 4-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]piperazine-1-carboxylate;ethane has a molecular weight of 690.92 g/mol, XLogP of 7.63, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethyl]piperazine-1-carboxylate;ethane is sourced from PubChem (CID 169255772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).