tert-butyl 2-(5-chloro-2-fluorophenyl)-4-[(3-methyl-4-pyridinyl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

C24H25ClFN5O2 — CID 58916281

About tert-butyl 2-(5-chloro-2-fluorophenyl)-4-[(3-methyl-4-pyridinyl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

tert-butyl 2-(5-chloro-2-fluorophenyl)-4-[(3-methyl-4-pyridinyl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 58916281) has the molecular formula C24H25ClFN5O2 and a molecular weight of 469.95 g/mol. Its IUPAC name is tert-butyl 2-(5-chloro-2-fluorophenyl)-4-[(3-methyl-4-pyridinyl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-(5-chloro-2-fluorophenyl)-4-[(3-methyl-4-pyridinyl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
• PubChem CID: 58916281
• Molecular Formula: C24H25ClFN5O2
• Molecular Weight: 469.95 g/mol
• Exact Mass: 469.17
• IUPAC Name: tert-butyl 2-(5-chloro-2-fluorophenyl)-4-[(3-methyl-4-pyridinyl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
• SMILES: Cc1cnccc1Nc1nc(-c2cc(Cl)ccc2F)nc2c1CCN(C(=O)OC(C)(C)C)C2
• InChI: InChI=1S/C24H25ClFN5O2/c1-14-12-27-9-7-19(14)28-21-16-8-10-31(23(32)33-24(2,3)4)13-20(16)29-22(30-21)17-11-15(25)5-6-18(17)26/h5-7,9,11-12H,8,10,13H2,1-4H3,(H,27,28,29,30)
• InChIKey: SCZALXCHORWCOB-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 80.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.95
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(5-chloro-2-fluorophenyl)-4-[(3-methyl-4-pyridinyl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?

The IUPAC name of tert-butyl 2-(5-chloro-2-fluorophenyl)-4-[(3-methyl-4-pyridinyl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (CID 58916281) is tert-butyl 2-(5-chloro-2-fluorophenyl)-4-[(3-methyl-4-pyridinyl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

What is the SMILES notation for tert-butyl 2-(5-chloro-2-fluorophenyl)-4-[(3-methyl-4-pyridinyl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?

The canonical SMILES for tert-butyl 2-(5-chloro-2-fluorophenyl)-4-[(3-methyl-4-pyridinyl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is Cc1cnccc1Nc1nc(-c2cc(Cl)ccc2F)nc2c1CCN(C(=O)OC(C)(C)C)C2.

What is the InChIKey of tert-butyl 2-(5-chloro-2-fluorophenyl)-4-[(3-methyl-4-pyridinyl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?

The InChIKey is SCZALXCHORWCOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClFN5O2/c1-14-12-27-9-7-19(14)28-21-16-8-10-31(23(32)33-24(2,3)4)13-20(16)29-22(30-21)17-11-15(25)5-6-18(17)26/h5-7,9,11-12H,8,10,13H2,1-4H3,(H,27,28,29,30).

What are the key properties of tert-butyl 2-(5-chloro-2-fluorophenyl)-4-[(3-methyl-4-pyridinyl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?

tert-butyl 2-(5-chloro-2-fluorophenyl)-4-[(3-methyl-4-pyridinyl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 469.95 g/mol, XLogP of 5.68, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-(5-chloro-2-fluorophenyl)-4-[(3-methyl-4-pyridinyl)amino]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 58916281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).