(2R)-2-[5-amino-7-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]-2-(N-cyclopentyl-4-fluoroanilino)-4-methylsulfanylbutanoic acid

C33H37ClFN7O4S2 — CID 66802078

IUPAC(2R)-2-[5-amino-7-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]-2-(N-cyclopentyl-4-fluoroanilino)-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@](C(=O)O)(c1nc2c(N3CCN(C(=O)COc4ccc(Cl)cc4)CC3)nc(N)nc2s1)N(c1ccc(F)cc1)C1CCCC1
InChIInChI=1S/C33H37ClFN7O4S2/c1-47-19-14-33(31(44)45,42(23-4-2-3-5-23)24-10-8-22(35)9-11-24)30-37-27-28(38-32(36)39-29(27)48-30)41-17-15-40(16-18-41)26(43)20-46-25-12-6-21(34)7-13-25/h6-13,23H,2-5,14-20H2,1H3,(H,44,45)(H2,36,38,39)/t33-/m0/s1
InChIKeyBABQXSZTIHQPPR-XIFFEERXSA-N
MW714.29 g/mol
LogP5.67
Rot. Bonds12

About (2R)-2-[5-amino-7-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]-2-(N-cyclopentyl-4-fluoroanilino)-4-methylsulfanylbutanoic acid

(2R)-2-[5-amino-7-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]-2-(N-cyclopentyl-4-fluoroanilino)-4-methylsulfanylbutanoic acid (PubChem CID 66802078) has the molecular formula C33H37ClFN7O4S2 and a molecular weight of 714.29 g/mol. Its IUPAC name is (2R)-2-[5-amino-7-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]-2-(N-cyclopentyl-4-fluoroanilino)-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[5-amino-7-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]-2-(N-cyclopentyl-4-fluoroanilino)-4-methylsulfanylbutanoic acid
PubChem CID66802078
Molecular FormulaC33H37ClFN7O4S2
Molecular Weight714.29 g/mol
Exact Mass713.20
IUPAC Name(2R)-2-[5-amino-7-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]-2-(N-cyclopentyl-4-fluoroanilino)-4-methylsulfanylbutanoic acid
SMILESCSCC[C@@](C(=O)O)(c1nc2c(N3CCN(C(=O)COc4ccc(Cl)cc4)CC3)nc(N)nc2s1)N(c1ccc(F)cc1)C1CCCC1
InChIInChI=1S/C33H37ClFN7O4S2/c1-47-19-14-33(31(44)45,42(23-4-2-3-5-23)24-10-8-22(35)9-11-24)30-37-27-28(38-32(36)39-29(27)48-30)41-17-15-40(16-18-41)26(43)20-46-25-12-6-21(34)7-13-25/h6-13,23H,2-5,14-20H2,1H3,(H,44,45)(H2,36,38,39)/t33-/m0/s1
InChIKeyBABQXSZTIHQPPR-XIFFEERXSA-N
XLogP5.67
TPSA138.01 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500714.29
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze (2R)-2-[5-amino-7-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]-2-(N-cyclopentyl-4-fluoroanilino)-4-methylsulfanylbutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

1-[4-[5-amino-2-[2-(4-fluorophenyl)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]-1,4-diazepan-1-yl]-2-(4-chlorophenoxy)ethanone
CID 46916759
4-[2-[4-[5-amino-2-[2-(4-fluorophenyl)ethyl]-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-2-oxoethoxy]benzoic acid
CID 66802262
1-[4-[2-amino-6-(4-chlorophenyl)pteridin-4-yl]piperazin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 110194588
1-[4-(5-amino-2-pyridin-4-yl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 50942247
1-[4-(2-aminothieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 46231786
1-[4-[5-amino-2-(4-fluorophenyl)-[1,3]thiazolo[5,4-d]pyrimidin-7-yl]piperazin-1-yl]-2-(2,4-dichlorophenoxy)ethanone
CID 66758792
1-[4-[2-amino-6-(4-fluorophenyl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 46175008
1-[4-[(5-chloropyrimidin-2-yl)-methylamino]piperidin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 155941561
1-[4-(5-amino-2-pentyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)piperazin-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 66758804
1-[4-(2-amino-8-propyl-7H-purin-6-yl)piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 56942785
1-[4-[2-amino-6-(2-fluorophenyl)pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 110194580
1-[4-[2-amino-6-(4-methylthiophen-2-yl)pyrido[3,2-d]pyrimidin-4-yl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 59647748

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[5-amino-7-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]-2-(N-cyclopentyl-4-fluoroanilino)-4-methylsulfanylbutanoic acid?
The IUPAC name of (2R)-2-[5-amino-7-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]-2-(N-cyclopentyl-4-fluoroanilino)-4-methylsulfanylbutanoic acid (CID 66802078) is (2R)-2-[5-amino-7-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]-2-(N-cyclopentyl-4-fluoroanilino)-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-[5-amino-7-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]-2-(N-cyclopentyl-4-fluoroanilino)-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2R)-2-[5-amino-7-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]-2-(N-cyclopentyl-4-fluoroanilino)-4-methylsulfanylbutanoic acid is CSCC[C@@](C(=O)O)(c1nc2c(N3CCN(C(=O)COc4ccc(Cl)cc4)CC3)nc(N)nc2s1)N(c1ccc(F)cc1)C1CCCC1.
What is the InChIKey of (2R)-2-[5-amino-7-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]-2-(N-cyclopentyl-4-fluoroanilino)-4-methylsulfanylbutanoic acid?
The InChIKey is BABQXSZTIHQPPR-XIFFEERXSA-N. The full InChI is InChI=1S/C33H37ClFN7O4S2/c1-47-19-14-33(31(44)45,42(23-4-2-3-5-23)24-10-8-22(35)9-11-24)30-37-27-28(38-32(36)39-29(27)48-30)41-17-15-40(16-18-41)26(43)20-46-25-12-6-21(34)7-13-25/h6-13,23H,2-5,14-20H2,1H3,(H,44,45)(H2,36,38,39)/t33-/m0/s1.
What are the key properties of (2R)-2-[5-amino-7-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]-2-(N-cyclopentyl-4-fluoroanilino)-4-methylsulfanylbutanoic acid?
(2R)-2-[5-amino-7-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]-2-(N-cyclopentyl-4-fluoroanilino)-4-methylsulfanylbutanoic acid has a molecular weight of 714.29 g/mol, XLogP of 5.67, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[5-amino-7-[4-[2-(4-chlorophenoxy)acetyl]piperazin-1-yl]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]-2-(N-cyclopentyl-4-fluoroanilino)-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 66802078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).