(3S)-4-N-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-N-cyclopropyl-5-methylideneheptane-3,4-diamine

C20H26BrClFN5S — CID 174149368

IUPAC(3S)-4-N-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-N-cyclopropyl-5-methylideneheptane-3,4-diamine
SMILESC=C(CC)C(Nc1nc(SCC)nc2c(F)c(Cl)nc(Br)c12)[C@H](CC)NC1CC1
InChIInChI=1S/C20H26BrClFN5S/c1-5-10(4)15(12(6-2)24-11-8-9-11)25-19-13-16(26-20(28-19)29-7-3)14(23)18(22)27-17(13)21/h11-12,15,24H,4-9H2,1-3H3,(H,25,26,28)/t12-,15?/m0/s1
InChIKeyCLCBTYWWRPHFMA-SFVWDYPZSA-N
MW502.89 g/mol
LogP5.97
Rot. Bonds10

About (3S)-4-N-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-N-cyclopropyl-5-methylideneheptane-3,4-diamine

(3S)-4-N-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-N-cyclopropyl-5-methylideneheptane-3,4-diamine (PubChem CID 174149368) has the molecular formula C20H26BrClFN5S and a molecular weight of 502.89 g/mol. Its IUPAC name is (3S)-4-N-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-N-cyclopropyl-5-methylideneheptane-3,4-diamine.

Molecular Properties

Compound Name(3S)-4-N-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-N-cyclopropyl-5-methylideneheptane-3,4-diamine
PubChem CID174149368
Molecular FormulaC20H26BrClFN5S
Molecular Weight502.89 g/mol
Exact Mass501.08
IUPAC Name(3S)-4-N-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-N-cyclopropyl-5-methylideneheptane-3,4-diamine
SMILESC=C(CC)C(Nc1nc(SCC)nc2c(F)c(Cl)nc(Br)c12)[C@H](CC)NC1CC1
InChIInChI=1S/C20H26BrClFN5S/c1-5-10(4)15(12(6-2)24-11-8-9-11)25-19-13-16(26-20(28-19)29-7-3)14(23)18(22)27-17(13)21/h11-12,15,24H,4-9H2,1-3H3,(H,25,26,28)/t12-,15?/m0/s1
InChIKeyCLCBTYWWRPHFMA-SFVWDYPZSA-N
XLogP5.97
TPSA62.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.89
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S)-4-N-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-N-cyclopropyl-5-methylideneheptane-3,4-diamine with MolForge

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Related Compounds

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-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,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
5-Bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-amine
CID 169255868
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-bromo-7-chloro-4-[(1S,2S,5R)-2-ethenyl-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidine
CID 169255976
5-[2-(Azepan-3-yl)ethyl]-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-amine
CID 169255988
5-Bromo-4,7-dichloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidine
CID 169315270
iodo (1S,2S,5R)-3-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-2-prop-1-en-2-yl-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 170373239
5-bromo-4-[(1S,2R,5R)-2-but-3-enyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidine
CID 170377024
5-bromo-7-chloro-4-[(2S)-2-ethenylpiperidin-1-yl]-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidine
CID 172367088

Frequently Asked Questions

What is the IUPAC name of (3S)-4-N-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-N-cyclopropyl-5-methylideneheptane-3,4-diamine?
The IUPAC name of (3S)-4-N-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-N-cyclopropyl-5-methylideneheptane-3,4-diamine (CID 174149368) is (3S)-4-N-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-N-cyclopropyl-5-methylideneheptane-3,4-diamine.
What is the SMILES notation for (3S)-4-N-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-N-cyclopropyl-5-methylideneheptane-3,4-diamine?
The canonical SMILES for (3S)-4-N-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-N-cyclopropyl-5-methylideneheptane-3,4-diamine is C=C(CC)C(Nc1nc(SCC)nc2c(F)c(Cl)nc(Br)c12)[C@H](CC)NC1CC1.
What is the InChIKey of (3S)-4-N-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-N-cyclopropyl-5-methylideneheptane-3,4-diamine?
The InChIKey is CLCBTYWWRPHFMA-SFVWDYPZSA-N. The full InChI is InChI=1S/C20H26BrClFN5S/c1-5-10(4)15(12(6-2)24-11-8-9-11)25-19-13-16(26-20(28-19)29-7-3)14(23)18(22)27-17(13)21/h11-12,15,24H,4-9H2,1-3H3,(H,25,26,28)/t12-,15?/m0/s1.
What are the key properties of (3S)-4-N-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-N-cyclopropyl-5-methylideneheptane-3,4-diamine?
(3S)-4-N-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-N-cyclopropyl-5-methylideneheptane-3,4-diamine has a molecular weight of 502.89 g/mol, XLogP of 5.97, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-N-(5-bromo-7-chloro-2-ethylsulfanyl-8-fluoropyrido[4,3-d]pyrimidin-4-yl)-3-N-cyclopropyl-5-methylideneheptane-3,4-diamine is sourced from PubChem (CID 174149368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).