(3R)-N-cyclopropyl-1-[6-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-3-carboxamide

C23H25FN6O3S — CID 92883923

About (3R)-N-cyclopropyl-1-[6-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-3-carboxamide

(3R)-N-cyclopropyl-1-[6-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-3-carboxamide (PubChem CID 92883923) has the molecular formula C23H25FN6O3S and a molecular weight of 484.56 g/mol. Its IUPAC name is (3R)-N-cyclopropyl-1-[6-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-cyclopropyl-1-[6-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-3-carboxamide
• PubChem CID: 92883923
• Molecular Formula: C23H25FN6O3S
• Molecular Weight: 484.56 g/mol
• Exact Mass: 484.17
• IUPAC Name: (3R)-N-cyclopropyl-1-[6-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-3-carboxamide
• SMILES: Cc1ccc(NC(=O)Cn2cnc3nc(N4CCC[C@@H](C(=O)NC5CC5)C4)sc3c2=O)cc1F
• InChI: InChI=1S/C23H25FN6O3S/c1-13-4-5-16(9-17(13)24)26-18(31)11-30-12-25-20-19(22(30)33)34-23(28-20)29-8-2-3-14(10-29)21(32)27-15-6-7-15/h4-5,9,12,14-15H,2-3,6-8,10-11H2,1H3,(H,26,31)(H,27,32)/t14-/m1/s1
• InChIKey: PPQOYFRGDOFPGH-CQSZACIVSA-N
• XLogP: 2.43
• TPSA: 109.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.56
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3R)-N-cyclopropyl-1-[6-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-3-carboxamide?

The IUPAC name of (3R)-N-cyclopropyl-1-[6-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-3-carboxamide (CID 92883923) is (3R)-N-cyclopropyl-1-[6-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-3-carboxamide.

What is the SMILES notation for (3R)-N-cyclopropyl-1-[6-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-3-carboxamide?

The canonical SMILES for (3R)-N-cyclopropyl-1-[6-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-3-carboxamide is Cc1ccc(NC(=O)Cn2cnc3nc(N4CCC[C@@H](C(=O)NC5CC5)C4)sc3c2=O)cc1F.

What is the InChIKey of (3R)-N-cyclopropyl-1-[6-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-3-carboxamide?

The InChIKey is PPQOYFRGDOFPGH-CQSZACIVSA-N. The full InChI is InChI=1S/C23H25FN6O3S/c1-13-4-5-16(9-17(13)24)26-18(31)11-30-12-25-20-19(22(30)33)34-23(28-20)29-8-2-3-14(10-29)21(32)27-15-6-7-15/h4-5,9,12,14-15H,2-3,6-8,10-11H2,1H3,(H,26,31)(H,27,32)/t14-/m1/s1.

What are the key properties of (3R)-N-cyclopropyl-1-[6-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-3-carboxamide?

(3R)-N-cyclopropyl-1-[6-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-3-carboxamide has a molecular weight of 484.56 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-cyclopropyl-1-[6-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]piperidine-3-carboxamide is sourced from PubChem (CID 92883923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).