2-[(3-chloro-4-fluorophenoxy)methyl]-8-[2-[3-(dimethylamino)propylamino]-1,3-thiazol-4-yl]-3H-pyrido[3,4-d]pyrimidin-4-one

C22H22ClFN6O2S — CID 137053281

About 2-[(3-chloro-4-fluorophenoxy)methyl]-8-[2-[3-(dimethylamino)propylamino]-1,3-thiazol-4-yl]-3H-pyrido[3,4-d]pyrimidin-4-one

2-[(3-chloro-4-fluorophenoxy)methyl]-8-[2-[3-(dimethylamino)propylamino]-1,3-thiazol-4-yl]-3H-pyrido[3,4-d]pyrimidin-4-one (PubChem CID 137053281) has the molecular formula C22H22ClFN6O2S and a molecular weight of 488.98 g/mol. Its IUPAC name is 2-[(3-chloro-4-fluorophenoxy)methyl]-8-[2-[3-(dimethylamino)propylamino]-1,3-thiazol-4-yl]-3H-pyrido[3,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[(3-chloro-4-fluorophenoxy)methyl]-8-[2-[3-(dimethylamino)propylamino]-1,3-thiazol-4-yl]-3H-pyrido[3,4-d]pyrimidin-4-one
• PubChem CID: 137053281
• Molecular Formula: C22H22ClFN6O2S
• Molecular Weight: 488.98 g/mol
• Exact Mass: 488.12
• IUPAC Name: 2-[(3-chloro-4-fluorophenoxy)methyl]-8-[2-[3-(dimethylamino)propylamino]-1,3-thiazol-4-yl]-3H-pyrido[3,4-d]pyrimidin-4-one
• SMILES: CN(C)CCCNc1nc(-c2nccc3c(=O)[nH]c(COc4ccc(F)c(Cl)c4)nc23)cs1
• InChI: InChI=1S/C22H22ClFN6O2S/c1-30(2)9-3-7-26-22-27-17(12-33-22)20-19-14(6-8-25-20)21(31)29-18(28-19)11-32-13-4-5-16(24)15(23)10-13/h4-6,8,10,12H,3,7,9,11H2,1-2H3,(H,26,27)(H,28,29,31)
• InChIKey: RWNHNUGRNOTUCO-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 96.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.98
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-fluorophenoxy)methyl]-8-[2-[3-(dimethylamino)propylamino]-1,3-thiazol-4-yl]-3H-pyrido[3,4-d]pyrimidin-4-one?

The IUPAC name of 2-[(3-chloro-4-fluorophenoxy)methyl]-8-[2-[3-(dimethylamino)propylamino]-1,3-thiazol-4-yl]-3H-pyrido[3,4-d]pyrimidin-4-one (CID 137053281) is 2-[(3-chloro-4-fluorophenoxy)methyl]-8-[2-[3-(dimethylamino)propylamino]-1,3-thiazol-4-yl]-3H-pyrido[3,4-d]pyrimidin-4-one.

What is the SMILES notation for 2-[(3-chloro-4-fluorophenoxy)methyl]-8-[2-[3-(dimethylamino)propylamino]-1,3-thiazol-4-yl]-3H-pyrido[3,4-d]pyrimidin-4-one?

The canonical SMILES for 2-[(3-chloro-4-fluorophenoxy)methyl]-8-[2-[3-(dimethylamino)propylamino]-1,3-thiazol-4-yl]-3H-pyrido[3,4-d]pyrimidin-4-one is CN(C)CCCNc1nc(-c2nccc3c(=O)[nH]c(COc4ccc(F)c(Cl)c4)nc23)cs1.

What is the InChIKey of 2-[(3-chloro-4-fluorophenoxy)methyl]-8-[2-[3-(dimethylamino)propylamino]-1,3-thiazol-4-yl]-3H-pyrido[3,4-d]pyrimidin-4-one?

The InChIKey is RWNHNUGRNOTUCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClFN6O2S/c1-30(2)9-3-7-26-22-27-17(12-33-22)20-19-14(6-8-25-20)21(31)29-18(28-19)11-32-13-4-5-16(24)15(23)10-13/h4-6,8,10,12H,3,7,9,11H2,1-2H3,(H,26,27)(H,28,29,31).

What are the key properties of 2-[(3-chloro-4-fluorophenoxy)methyl]-8-[2-[3-(dimethylamino)propylamino]-1,3-thiazol-4-yl]-3H-pyrido[3,4-d]pyrimidin-4-one?

2-[(3-chloro-4-fluorophenoxy)methyl]-8-[2-[3-(dimethylamino)propylamino]-1,3-thiazol-4-yl]-3H-pyrido[3,4-d]pyrimidin-4-one has a molecular weight of 488.98 g/mol, XLogP of 4.18, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-chloro-4-fluorophenoxy)methyl]-8-[2-[3-(dimethylamino)propylamino]-1,3-thiazol-4-yl]-3H-pyrido[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 137053281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).