azepan-3-ylmethanol;5-bromo-7-ethyl-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-amine;difluoromethane

C19H29BrF3N5OS — CID 169255693

IUPACazepan-3-ylmethanol;5-bromo-7-ethyl-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-amine;difluoromethane
SMILESCCSc1nc(N)c2c(Br)nc(CC)c(F)c2n1.FCF.OCC1CCCCNC1
InChIInChI=1S/C11H12BrFN4S.C7H15NO.CH2F2/c1-3-5-7(13)8-6(9(12)15-5)10(14)17-11(16-8)18-4-2;9-6-7-3-1-2-4-8-5-7;2-1-3/h3-4H2,1-2H3,(H2,14,16,17);7-9H,1-6H2;1H2
InChIKeyHLGXUZMVTZUDDK-UHFFFAOYSA-N
MW512.44 g/mol
LogP4.43
Rot. Bonds4

About azepan-3-ylmethanol;5-bromo-7-ethyl-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-amine;difluoromethane

azepan-3-ylmethanol;5-bromo-7-ethyl-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-amine;difluoromethane (PubChem CID 169255693) has the molecular formula C19H29BrF3N5OS and a molecular weight of 512.44 g/mol. Its IUPAC name is azepan-3-ylmethanol;5-bromo-7-ethyl-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-amine;difluoromethane.

Molecular Properties

Compound Nameazepan-3-ylmethanol;5-bromo-7-ethyl-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-amine;difluoromethane
PubChem CID169255693
Molecular FormulaC19H29BrF3N5OS
Molecular Weight512.44 g/mol
Exact Mass511.12
IUPAC Nameazepan-3-ylmethanol;5-bromo-7-ethyl-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-amine;difluoromethane
SMILESCCSc1nc(N)c2c(Br)nc(CC)c(F)c2n1.FCF.OCC1CCCCNC1
InChIInChI=1S/C11H12BrFN4S.C7H15NO.CH2F2/c1-3-5-7(13)8-6(9(12)15-5)10(14)17-11(16-8)18-4-2;9-6-7-3-1-2-4-8-5-7;2-1-3/h3-4H2,1-2H3,(H2,14,16,17);7-9H,1-6H2;1H2
InChIKeyHLGXUZMVTZUDDK-UHFFFAOYSA-N
XLogP4.43
TPSA96.95 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.44
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethane;12-ethyl-16-ethylsulfanyl-13-fluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene
CID 169255446
piperidin-3-ylmethanol
CID 161361606
4,6-dimethyl-2-(piperidin-3-ylmethylsulfanyl)pyrimidine
CID 62305322
3-[(2-bromo-3,4-difluorophenyl)methyl]piperidine
CID 84814784
12-chloro-16-ethylsulfanyl-13-fluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene;ethane
CID 169255905
3-ethylazonane
CID 154533924
12-chloro-8-ethyl-16-ethylsulfanyl-13-fluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene;ethane
CID 169254863
3-[(4-ethyl-5-methyl-1H-imidazol-2-yl)methyl]piperidine
CID 105461179
N-[(4-bromo-3-ethyl-1-methylpyrazol-5-yl)methyl]-N-(piperidin-3-ylmethyl)ethanamine
CID 106639460
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
3-[(4-ethylsulfanylphenyl)methyl]piperidine
CID 82496706
3-[(4-ethylpyrimidin-2-yl)methyl]azepane
CID 84685076

Frequently Asked Questions

What is the IUPAC name of azepan-3-ylmethanol;5-bromo-7-ethyl-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-amine;difluoromethane?
The IUPAC name of azepan-3-ylmethanol;5-bromo-7-ethyl-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-amine;difluoromethane (CID 169255693) is azepan-3-ylmethanol;5-bromo-7-ethyl-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-amine;difluoromethane.
What is the SMILES notation for azepan-3-ylmethanol;5-bromo-7-ethyl-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-amine;difluoromethane?
The canonical SMILES for azepan-3-ylmethanol;5-bromo-7-ethyl-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-amine;difluoromethane is CCSc1nc(N)c2c(Br)nc(CC)c(F)c2n1.FCF.OCC1CCCCNC1.
What is the InChIKey of azepan-3-ylmethanol;5-bromo-7-ethyl-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-amine;difluoromethane?
The InChIKey is HLGXUZMVTZUDDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrFN4S.C7H15NO.CH2F2/c1-3-5-7(13)8-6(9(12)15-5)10(14)17-11(16-8)18-4-2;9-6-7-3-1-2-4-8-5-7;2-1-3/h3-4H2,1-2H3,(H2,14,16,17);7-9H,1-6H2;1H2.
What are the key properties of azepan-3-ylmethanol;5-bromo-7-ethyl-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-amine;difluoromethane?
azepan-3-ylmethanol;5-bromo-7-ethyl-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-amine;difluoromethane has a molecular weight of 512.44 g/mol, XLogP of 4.43, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-3-ylmethanol;5-bromo-7-ethyl-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-amine;difluoromethane is sourced from PubChem (CID 169255693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).