(1S,2S,3S,4S,5R)-5-[2-(3-acetamidophenoxy)ethylsulfanyl]-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide

C22H25ClFN5O3S — CID 90348491

IUPAC(1S,2S,3S,4S,5R)-5-[2-(3-acetamidophenoxy)ethylsulfanyl]-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide
SMILESCC(=O)Nc1cccc(OCCS[C@@H]2C[C@@H]3C[C@H]2[C@@H](Nc2nc(Cl)ncc2F)[C@H]3C(N)=O)c1
InChIInChI=1S/C22H25ClFN5O3S/c1-11(30)27-13-3-2-4-14(9-13)32-5-6-33-17-8-12-7-15(17)19(18(12)20(25)31)28-21-16(24)10-26-22(23)29-21/h2-4,9-10,12,15,17-19H,5-8H2,1H3,(H2,25,31)(H,27,30)(H,26,28,29)/t12-,15+,17+,18-,19+/m0/s1
InChIKeyJWEXULARLDHIGO-KSOYODCDSA-N
MW493.99 g/mol
LogP3.33
Rot. Bonds9

About (1S,2S,3S,4S,5R)-5-[2-(3-acetamidophenoxy)ethylsulfanyl]-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide

(1S,2S,3S,4S,5R)-5-[2-(3-acetamidophenoxy)ethylsulfanyl]-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 90348491) has the molecular formula C22H25ClFN5O3S and a molecular weight of 493.99 g/mol. Its IUPAC name is (1S,2S,3S,4S,5R)-5-[2-(3-acetamidophenoxy)ethylsulfanyl]-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound Name(1S,2S,3S,4S,5R)-5-[2-(3-acetamidophenoxy)ethylsulfanyl]-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide
PubChem CID90348491
Molecular FormulaC22H25ClFN5O3S
Molecular Weight493.99 g/mol
Exact Mass493.14
IUPAC Name(1S,2S,3S,4S,5R)-5-[2-(3-acetamidophenoxy)ethylsulfanyl]-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide
SMILESCC(=O)Nc1cccc(OCCS[C@@H]2C[C@@H]3C[C@H]2[C@@H](Nc2nc(Cl)ncc2F)[C@H]3C(N)=O)c1
InChIInChI=1S/C22H25ClFN5O3S/c1-11(30)27-13-3-2-4-14(9-13)32-5-6-33-17-8-12-7-15(17)19(18(12)20(25)31)28-21-16(24)10-26-22(23)29-21/h2-4,9-10,12,15,17-19H,5-8H2,1H3,(H2,25,31)(H,27,30)(H,26,28,29)/t12-,15+,17+,18-,19+/m0/s1
InChIKeyJWEXULARLDHIGO-KSOYODCDSA-N
XLogP3.33
TPSA119.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.99
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (1S,2S,3S,4S,5R)-5-[2-(3-acetamidophenoxy)ethylsulfanyl]-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide with MolForge

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Related Compounds

(1S)-5-[2-(3-aminophenoxy)ethylamino]-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide
CID 89086635
(1R,2S,3R,4R,5R)-5-[[2-(3-aminophenyl)ethylamino]methyl]-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide
CID 89086736
3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5-[[[2-hydroxy-2-(3-nitroanilino)ethyl]amino]methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 141257685
(1R,4R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 143149985
[5-amino-2-(4-methylpiperazin-1-yl)phenyl]methyl N-[(1R,2R,4R,5S,6R)-5-carbamoyl-6-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-2-bicyclo[2.2.1]heptanyl]carbamate
CID 58531998
(1S,2S,3R,4R,5R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5-[2-[2-(4-methylpiperazin-1-yl)-5-nitrophenoxy]ethylamino]bicyclo[2.2.1]heptane-2-carboxamide
CID 86659790
ethyl (3S)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate
CID 118087478
methyl (2S,3R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.2]octane-2-carboxylate
CID 130386212
(1R,2S,3R,4R,5R)-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]-5-[[[2-(4-nitroimidazol-1-yl)acetyl]amino]methyl]bicyclo[2.2.1]heptane-2-carboxamide
CID 90348506
methyl 7-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[3.2.2]nonane-6-carboxylate
CID 88544914
N-[3-(4-oxopentoxy)phenyl]acetamide
CID 62030070
(1S,2S,3R,4R)-3-[[5-fluoro-2-[3-(1-methylpiperidin-4-yl)oxyanilino]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 59381829

Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4S,5R)-5-[2-(3-acetamidophenoxy)ethylsulfanyl]-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of (1S,2S,3S,4S,5R)-5-[2-(3-acetamidophenoxy)ethylsulfanyl]-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide (CID 90348491) is (1S,2S,3S,4S,5R)-5-[2-(3-acetamidophenoxy)ethylsulfanyl]-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for (1S,2S,3S,4S,5R)-5-[2-(3-acetamidophenoxy)ethylsulfanyl]-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for (1S,2S,3S,4S,5R)-5-[2-(3-acetamidophenoxy)ethylsulfanyl]-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide is CC(=O)Nc1cccc(OCCS[C@@H]2C[C@@H]3C[C@H]2[C@@H](Nc2nc(Cl)ncc2F)[C@H]3C(N)=O)c1.
What is the InChIKey of (1S,2S,3S,4S,5R)-5-[2-(3-acetamidophenoxy)ethylsulfanyl]-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is JWEXULARLDHIGO-KSOYODCDSA-N. The full InChI is InChI=1S/C22H25ClFN5O3S/c1-11(30)27-13-3-2-4-14(9-13)32-5-6-33-17-8-12-7-15(17)19(18(12)20(25)31)28-21-16(24)10-26-22(23)29-21/h2-4,9-10,12,15,17-19H,5-8H2,1H3,(H2,25,31)(H,27,30)(H,26,28,29)/t12-,15+,17+,18-,19+/m0/s1.
What are the key properties of (1S,2S,3S,4S,5R)-5-[2-(3-acetamidophenoxy)ethylsulfanyl]-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide?
(1S,2S,3S,4S,5R)-5-[2-(3-acetamidophenoxy)ethylsulfanyl]-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 493.99 g/mol, XLogP of 3.33, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4S,5R)-5-[2-(3-acetamidophenoxy)ethylsulfanyl]-3-[(2-chloro-5-fluoropyrimidin-4-yl)amino]bicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 90348491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).