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

C21H22ClN7O3S — CID 51364175

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

1-[6-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-cyclopropylpiperidine-4-carboxamide (PubChem CID 51364175) has the molecular formula C21H22ClN7O3S and a molecular weight of 487.97 g/mol. Its IUPAC name is 1-[6-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-cyclopropylpiperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[6-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-cyclopropylpiperidine-4-carboxamide
• PubChem CID: 51364175
• Molecular Formula: C21H22ClN7O3S
• Molecular Weight: 487.97 g/mol
• Exact Mass: 487.12
• IUPAC Name: 1-[6-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-cyclopropylpiperidine-4-carboxamide
• SMILES: O=C(Cn1cnc2nc(N3CCC(C(=O)NC4CC4)CC3)sc2c1=O)Nc1cccnc1Cl
• InChI: InChI=1S/C21H22ClN7O3S/c22-17-14(2-1-7-23-17)26-15(30)10-29-11-24-18-16(20(29)32)33-21(27-18)28-8-5-12(6-9-28)19(31)25-13-3-4-13/h1-2,7,11-13H,3-6,8-10H2,(H,25,31)(H,26,30)
• InChIKey: IOEDHVNROYWPFK-UHFFFAOYSA-N
• XLogP: 2.04
• TPSA: 122.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	487.97
LogP ≤ 5	2.04
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 1-[6-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-cyclopropylpiperidine-4-carboxamide?

The IUPAC name of 1-[6-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-cyclopropylpiperidine-4-carboxamide (CID 51364175) is 1-[6-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-cyclopropylpiperidine-4-carboxamide.

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

The canonical SMILES for 1-[6-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-cyclopropylpiperidine-4-carboxamide is O=C(Cn1cnc2nc(N3CCC(C(=O)NC4CC4)CC3)sc2c1=O)Nc1cccnc1Cl.

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

The InChIKey is IOEDHVNROYWPFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN7O3S/c22-17-14(2-1-7-23-17)26-15(30)10-29-11-24-18-16(20(29)32)33-21(27-18)28-8-5-12(6-9-28)19(31)25-13-3-4-13/h1-2,7,11-13H,3-6,8-10H2,(H,25,31)(H,26,30).

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

1-[6-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-cyclopropylpiperidine-4-carboxamide has a molecular weight of 487.97 g/mol, XLogP of 2.04, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl]-7-oxo-[1,3]thiazolo[4,5-d]pyrimidin-2-yl]-N-cyclopropylpiperidine-4-carboxamide is sourced from PubChem (CID 51364175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).