(3R)-1-[6-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-ethylpiperidine-3-carboxamide

C20H22ClN7O3S — CID 95182721

About (3R)-1-[6-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-ethylpiperidine-3-carboxamide

(3R)-1-[6-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-ethylpiperidine-3-carboxamide (PubChem CID 95182721) has the molecular formula C20H22ClN7O3S and a molecular weight of 475.96 g/mol. Its IUPAC name is (3R)-1-[6-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-ethylpiperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-1-[6-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-ethylpiperidine-3-carboxamide
• PubChem CID: 95182721
• Molecular Formula: C20H22ClN7O3S
• Molecular Weight: 475.96 g/mol
• Exact Mass: 475.12
• IUPAC Name: (3R)-1-[6-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-ethylpiperidine-3-carboxamide
• SMILES: CCNC(=O)[C@@H]1CCCN(c2nc3ncn(CC(=O)Nc4cccnc4Cl)c(=O)c3s2)C1
• InChI: InChI=1S/C20H22ClN7O3S/c1-2-22-18(30)12-5-4-8-27(9-12)20-26-17-15(32-20)19(31)28(11-24-17)10-14(29)25-13-6-3-7-23-16(13)21/h3,6-7,11-12H,2,4-5,8-10H2,1H3,(H,22,30)(H,25,29)/t12-/m1/s1
• InChIKey: KAOISHZJCIVSPR-GFCCVEGCSA-N
• XLogP: 1.89
• TPSA: 122.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.96
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[6-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-ethylpiperidine-3-carboxamide?

The IUPAC name of (3R)-1-[6-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-ethylpiperidine-3-carboxamide (CID 95182721) is (3R)-1-[6-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-ethylpiperidine-3-carboxamide.

What is the SMILES notation for (3R)-1-[6-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-ethylpiperidine-3-carboxamide?

The canonical SMILES for (3R)-1-[6-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-ethylpiperidine-3-carboxamide is CCNC(=O)[C@@H]1CCCN(c2nc3ncn(CC(=O)Nc4cccnc4Cl)c(=O)c3s2)C1.

What is the InChIKey of (3R)-1-[6-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-ethylpiperidine-3-carboxamide?

The InChIKey is KAOISHZJCIVSPR-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H22ClN7O3S/c1-2-22-18(30)12-5-4-8-27(9-12)20-26-17-15(32-20)19(31)28(11-24-17)10-14(29)25-13-6-3-7-23-16(13)21/h3,6-7,11-12H,2,4-5,8-10H2,1H3,(H,22,30)(H,25,29)/t12-/m1/s1.

What are the key properties of (3R)-1-[6-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-ethylpiperidine-3-carboxamide?

(3R)-1-[6-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-ethylpiperidine-3-carboxamide has a molecular weight of 475.96 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[6-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-ethylpiperidine-3-carboxamide is sourced from PubChem (CID 95182721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).