2-[2-(2-aminoanilino)-2-oxoethyl]-6-[[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]methyl]piperidine-1-carboxylic acid

C26H27FN8O3S — CID 154929847

IUPAC2-[2-(2-aminoanilino)-2-oxoethyl]-6-[[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]methyl]piperidine-1-carboxylic acid
SMILESNc1ccccc1NC(=O)CC1CCCC(Cc2nc3c(NCc4ncccc4F)ncnc3s2)N1C(=O)O
InChIInChI=1S/C26H27FN8O3S/c27-17-7-4-10-29-20(17)13-30-24-23-25(32-14-31-24)39-22(34-23)12-16-6-3-5-15(35(16)26(37)38)11-21(36)33-19-9-2-1-8-18(19)28/h1-2,4,7-10,14-16H,3,5-6,11-13,28H2,(H,33,36)(H,37,38)(H,30,31,32)
InChIKeyQSRPQSWQGQKPAK-UHFFFAOYSA-N
MW550.62 g/mol
LogP4.29
Rot. Bonds8

About 2-[2-(2-aminoanilino)-2-oxoethyl]-6-[[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]methyl]piperidine-1-carboxylic acid

2-[2-(2-aminoanilino)-2-oxoethyl]-6-[[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]methyl]piperidine-1-carboxylic acid (PubChem CID 154929847) has the molecular formula C26H27FN8O3S and a molecular weight of 550.62 g/mol. Its IUPAC name is 2-[2-(2-aminoanilino)-2-oxoethyl]-6-[[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]methyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-[2-(2-aminoanilino)-2-oxoethyl]-6-[[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]methyl]piperidine-1-carboxylic acid
PubChem CID154929847
Molecular FormulaC26H27FN8O3S
Molecular Weight550.62 g/mol
Exact Mass550.19
IUPAC Name2-[2-(2-aminoanilino)-2-oxoethyl]-6-[[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]methyl]piperidine-1-carboxylic acid
SMILESNc1ccccc1NC(=O)CC1CCCC(Cc2nc3c(NCc4ncccc4F)ncnc3s2)N1C(=O)O
InChIInChI=1S/C26H27FN8O3S/c27-17-7-4-10-29-20(17)13-30-24-23-25(32-14-31-24)39-22(34-23)12-16-6-3-5-15(35(16)26(37)38)11-21(36)33-19-9-2-1-8-18(19)28/h1-2,4,7-10,14-16H,3,5-6,11-13,28H2,(H,33,36)(H,37,38)(H,30,31,32)
InChIKeyQSRPQSWQGQKPAK-UHFFFAOYSA-N
XLogP4.29
TPSA159.25 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.62
LogP ≤ 54.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-aminoanilino)-2-oxoethyl]-6-[[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]methyl]piperidine-1-carboxylic acid?
The IUPAC name of 2-[2-(2-aminoanilino)-2-oxoethyl]-6-[[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]methyl]piperidine-1-carboxylic acid (CID 154929847) is 2-[2-(2-aminoanilino)-2-oxoethyl]-6-[[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]methyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 2-[2-(2-aminoanilino)-2-oxoethyl]-6-[[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]methyl]piperidine-1-carboxylic acid?
The canonical SMILES for 2-[2-(2-aminoanilino)-2-oxoethyl]-6-[[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]methyl]piperidine-1-carboxylic acid is Nc1ccccc1NC(=O)CC1CCCC(Cc2nc3c(NCc4ncccc4F)ncnc3s2)N1C(=O)O.
What is the InChIKey of 2-[2-(2-aminoanilino)-2-oxoethyl]-6-[[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]methyl]piperidine-1-carboxylic acid?
The InChIKey is QSRPQSWQGQKPAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN8O3S/c27-17-7-4-10-29-20(17)13-30-24-23-25(32-14-31-24)39-22(34-23)12-16-6-3-5-15(35(16)26(37)38)11-21(36)33-19-9-2-1-8-18(19)28/h1-2,4,7-10,14-16H,3,5-6,11-13,28H2,(H,33,36)(H,37,38)(H,30,31,32).
What are the key properties of 2-[2-(2-aminoanilino)-2-oxoethyl]-6-[[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]methyl]piperidine-1-carboxylic acid?
2-[2-(2-aminoanilino)-2-oxoethyl]-6-[[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]methyl]piperidine-1-carboxylic acid has a molecular weight of 550.62 g/mol, XLogP of 4.29, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-aminoanilino)-2-oxoethyl]-6-[[7-[(3-fluoro-2-pyridinyl)methylamino]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]methyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 154929847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).