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

C20H30FN5S — CID 169255186

IUPAC5-[2-(azepan-3-yl)propyl]-7-ethyl-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-amine
SMILESCCSc1nc(N)c2c(CC(C)C3CCCCNC3)nc(CC)c(F)c2n1
InChIInChI=1S/C20H30FN5S/c1-4-14-17(21)18-16(19(22)26-20(25-18)27-5-2)15(24-14)10-12(3)13-8-6-7-9-23-11-13/h12-13,23H,4-11H2,1-3H3,(H2,22,25,26)
InChIKeyRZNAQLZFWRIHJR-UHFFFAOYSA-N
MW391.56 g/mol
LogP3.99
Rot. Bonds6

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

5-[2-(azepan-3-yl)propyl]-7-ethyl-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-amine (PubChem CID 169255186) has the molecular formula C20H30FN5S and a molecular weight of 391.56 g/mol. Its IUPAC name is 5-[2-(azepan-3-yl)propyl]-7-ethyl-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name5-[2-(azepan-3-yl)propyl]-7-ethyl-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-amine
PubChem CID169255186
Molecular FormulaC20H30FN5S
Molecular Weight391.56 g/mol
Exact Mass391.22
IUPAC Name5-[2-(azepan-3-yl)propyl]-7-ethyl-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-amine
SMILESCCSc1nc(N)c2c(CC(C)C3CCCCNC3)nc(CC)c(F)c2n1
InChIInChI=1S/C20H30FN5S/c1-4-14-17(21)18-16(19(22)26-20(25-18)27-5-2)15(24-14)10-12(3)13-8-6-7-9-23-11-13/h12-13,23H,4-11H2,1-3H3,(H2,22,25,26)
InChIKeyRZNAQLZFWRIHJR-UHFFFAOYSA-N
XLogP3.99
TPSA76.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.56
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

N-butyl-2-butylsulfanyl-7-fluoroquinazolin-4-amine
CID 168274500
N-butyl-2-butylsulfanyl-6-fluoroquinazolin-4-amine
CID 168283053
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
(4R,7S,8S)-13-chloro-17-ethylsulfanyl-14-fluoro-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene
CID 169255590
(4R,7R)-12-chloro-4-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 169255828
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
CID 169255906
5-[2-(Azepan-3-yl)ethyl]-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-amine
CID 169255988
(4R,7S,8S,9S)-13-chloro-17-ethylsulfanyl-14-fluoro-9-methyl-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene
CID 170374474
(4R,7S,8S,9R)-13-chloro-9-ethyl-17-ethylsulfanyl-14-fluoro-8-methyl-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene
CID 170374879
(4R,7S,8S,9S)-13-chloro-9-ethyl-17-ethylsulfanyl-14-fluoro-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11(19),12,14,16-pentaene
CID 170374929
(4R,7S,8R)-13-chloro-17-ethylsulfanyl-10,10,14-trifluoro-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene
CID 170423444

Frequently Asked Questions

What is the IUPAC name of 5-[2-(azepan-3-yl)propyl]-7-ethyl-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-amine?
The IUPAC name of 5-[2-(azepan-3-yl)propyl]-7-ethyl-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-amine (CID 169255186) is 5-[2-(azepan-3-yl)propyl]-7-ethyl-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-amine.
What is the SMILES notation for 5-[2-(azepan-3-yl)propyl]-7-ethyl-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-amine?
The canonical SMILES for 5-[2-(azepan-3-yl)propyl]-7-ethyl-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-amine is CCSc1nc(N)c2c(CC(C)C3CCCCNC3)nc(CC)c(F)c2n1.
What is the InChIKey of 5-[2-(azepan-3-yl)propyl]-7-ethyl-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-amine?
The InChIKey is RZNAQLZFWRIHJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30FN5S/c1-4-14-17(21)18-16(19(22)26-20(25-18)27-5-2)15(24-14)10-12(3)13-8-6-7-9-23-11-13/h12-13,23H,4-11H2,1-3H3,(H2,22,25,26).
What are the key properties of 5-[2-(azepan-3-yl)propyl]-7-ethyl-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-amine?
5-[2-(azepan-3-yl)propyl]-7-ethyl-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-amine has a molecular weight of 391.56 g/mol, XLogP of 3.99, 6 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)propyl]-7-ethyl-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-amine is sourced from PubChem (CID 169255186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).