5-[2-(azepan-3-yl)ethyl]-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-amine

C17H23ClFN5S — CID 169255988

IUPAC5-[2-(azepan-3-yl)ethyl]-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-amine
SMILESCCSc1nc(N)c2c(CCC3CCCCNC3)nc(Cl)c(F)c2n1
InChIInChI=1S/C17H23ClFN5S/c1-2-25-17-23-14-12(16(20)24-17)11(22-15(18)13(14)19)7-6-10-5-3-4-8-21-9-10/h10,21H,2-9H2,1H3,(H2,20,23,24)
InChIKeySIJPYWAKKPZPKM-UHFFFAOYSA-N
MW383.92 g/mol
LogP3.83
Rot. Bonds5

About 5-[2-(azepan-3-yl)ethyl]-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-amine

5-[2-(azepan-3-yl)ethyl]-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-amine (PubChem CID 169255988) has the molecular formula C17H23ClFN5S and a molecular weight of 383.92 g/mol. Its IUPAC name is 5-[2-(azepan-3-yl)ethyl]-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name5-[2-(azepan-3-yl)ethyl]-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-amine
PubChem CID169255988
Molecular FormulaC17H23ClFN5S
Molecular Weight383.92 g/mol
Exact Mass383.13
IUPAC Name5-[2-(azepan-3-yl)ethyl]-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-amine
SMILESCCSc1nc(N)c2c(CCC3CCCCNC3)nc(Cl)c(F)c2n1
InChIInChI=1S/C17H23ClFN5S/c1-2-25-17-23-14-12(16(20)24-17)11(22-15(18)13(14)19)7-6-10-5-3-4-8-21-9-10/h10,21H,2-9H2,1H3,(H2,20,23,24)
InChIKeySIJPYWAKKPZPKM-UHFFFAOYSA-N
XLogP3.83
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.92
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[2-(azepan-3-yl)ethyl]-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-amine with MolForge

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Related Compounds

(4,7-Dichloro-8-fluoro-2-(methylthio)pyrido[4,3-d]pyrimidin-5-yl)methanamine
CID 166138876
4,7-Dichloro-8-fluoro-2-(methylthio)pyrido[4,3-d]pyrimidin-5-amine
CID 166138911
tert-butyl N-[(5R)-5-(4-amino-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-5-yl)-2-propan-2-ylhexyl]-N-propylcarbamate
CID 169254895
5-Bromo-4-(2-but-1-en-2-yl-2-ethylpiperazin-1-yl)-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidine
CID 169254947
12-Chloro-16-ethylsulfonyl-9,9,13-trifluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene;ethane
CID 169254963
12-Chloro-16-ethylsulfanyl-9,9,13-trifluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene;ethane
CID 169255138
12-Chloro-16-ethylsulfanyl-9,9,13-trifluoro-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10,12,14(18),15-pentaene
CID 169255139
tert-butyl N-[5-(4-amino-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-5-yl)-2-ethylpentyl]-N-butylcarbamate
CID 169255179
5-[2-(Azepan-3-yl)propyl]-7-ethyl-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-amine
CID 169255186
tert-butyl N-[5-(4-amino-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-5-yl)-2-ethylhex-5-enyl]-N-propylcarbamate
CID 169255198
Butylamino 12-chloro-7-ethyl-16-ethylsulfanyl-13-fluoro-9-methyl-2,5,11,15,17-pentazatricyclo[8.7.1.014,18]octadeca-1(17),10,12,14(18),15-pentaene-5-carboxylate
CID 169255214
tert-butyl (6S,7S,8R)-12-chloro-6-ethyl-16-ethylsulfanyl-13-fluoro-8-methyl-2,5,11,15,17-pentazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate
CID 169255555

Frequently Asked Questions

What is the IUPAC name of 5-[2-(azepan-3-yl)ethyl]-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-amine?
The IUPAC name of 5-[2-(azepan-3-yl)ethyl]-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-amine (CID 169255988) is 5-[2-(azepan-3-yl)ethyl]-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-amine.
What is the SMILES notation for 5-[2-(azepan-3-yl)ethyl]-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-amine?
The canonical SMILES for 5-[2-(azepan-3-yl)ethyl]-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-amine is CCSc1nc(N)c2c(CCC3CCCCNC3)nc(Cl)c(F)c2n1.
What is the InChIKey of 5-[2-(azepan-3-yl)ethyl]-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-amine?
The InChIKey is SIJPYWAKKPZPKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClFN5S/c1-2-25-17-23-14-12(16(20)24-17)11(22-15(18)13(14)19)7-6-10-5-3-4-8-21-9-10/h10,21H,2-9H2,1H3,(H2,20,23,24).
What are the key properties of 5-[2-(azepan-3-yl)ethyl]-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-amine?
5-[2-(azepan-3-yl)ethyl]-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-amine has a molecular weight of 383.92 g/mol, XLogP of 3.83, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(azepan-3-yl)ethyl]-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-amine is sourced from PubChem (CID 169255988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).