azetidine;1-[6-(azetidin-1-yl)-4-methyl-2-propan-2-yl-3-pyridinyl]-6-chloro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidine-2,4-dione;1-(6-bromo-4-methyl-2-propan-2-yl-3-pyridinyl)-6-chloro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidine-2,4-dione;tert-butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate

C61H69BrCl2F2N12O6 — CID 157192644

About azetidine;1-[6-(azetidin-1-yl)-4-methyl-2-propan-2-yl-3-pyridinyl]-6-chloro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidine-2,4-dione;1-(6-bromo-4-methyl-2-propan-2-yl-3-pyridinyl)-6-chloro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidine-2,4-dione;tert-butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate

azetidine;1-[6-(azetidin-1-yl)-4-methyl-2-propan-2-yl-3-pyridinyl]-6-chloro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidine-2,4-dione;1-(6-bromo-4-methyl-2-propan-2-yl-3-pyridinyl)-6-chloro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidine-2,4-dione;tert-butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate (PubChem CID 157192644) has the molecular formula C61H69BrCl2F2N12O6 and a molecular weight of 1255.11 g/mol. Its IUPAC name is azetidine;1-[6-(azetidin-1-yl)-4-methyl-2-propan-2-yl-3-pyridinyl]-6-chloro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidine-2,4-dione;1-(6-bromo-4-methyl-2-propan-2-yl-3-pyridinyl)-6-chloro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidine-2,4-dione;tert-butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: azetidine;1-[6-(azetidin-1-yl)-4-methyl-2-propan-2-yl-3-pyridinyl]-6-chloro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidine-2,4-dione;1-(6-bromo-4-methyl-2-propan-2-yl-3-pyridinyl)-6-chloro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidine-2,4-dione;tert-butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate
• PubChem CID: 157192644
• Molecular Formula: C61H69BrCl2F2N12O6
• Molecular Weight: 1255.11 g/mol
• Exact Mass: 1252.40
• IUPAC Name: azetidine;1-[6-(azetidin-1-yl)-4-methyl-2-propan-2-yl-3-pyridinyl]-6-chloro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidine-2,4-dione;1-(6-bromo-4-methyl-2-propan-2-yl-3-pyridinyl)-6-chloro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidine-2,4-dione;tert-butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate
• SMILES: C1CNC1.C[C@@H]1CN[C@@H](C)CN1C(=O)OC(C)(C)C.Cc1cc(Br)nc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(Cl)c(-c3ccccc3F)nc21.Cc1cc(N2CCC2)nc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(Cl)c(-c3ccccc3F)nc21
• InChI: InChI=1S/C25H23ClFN5O2.C22H17BrClFN4O2.C11H22N2O2.C3H7N/c1-13(2)20-22(14(3)11-19(28-20)31-9-6-10-31)32-23-16(24(33)30-25(32)34)12-17(26)21(29-23)15-7-4-5-8-18(15)27;1-10(2)17-19(11(3)8-16(23)26-17)29-20-13(21(30)28-22(29)31)9-14(24)18(27-20)12-6-4-5-7-15(12)25;1-8-7-13(9(2)6-12-8)10(14)15-11(3,4)5;1-2-4-3-1/h4-5,7-8,11-13H,6,9-10H2,1-3H3,(H,30,33,34);4-10H,1-3H3,(H,28,30,31);8-9,12H,6-7H2,1-5H3;4H,1-3H2/t;;8-,9+;/m..0./s1
• InChIKey: APWOSMXVEIRCQF-RJSISIMASA-N
• XLogP: 11.28
• TPSA: 218.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 7
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1255.11
LogP ≤ 5	11.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of azetidine;1-[6-(azetidin-1-yl)-4-methyl-2-propan-2-yl-3-pyridinyl]-6-chloro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidine-2,4-dione;1-(6-bromo-4-methyl-2-propan-2-yl-3-pyridinyl)-6-chloro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidine-2,4-dione;tert-butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate?

The IUPAC name of azetidine;1-[6-(azetidin-1-yl)-4-methyl-2-propan-2-yl-3-pyridinyl]-6-chloro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidine-2,4-dione;1-(6-bromo-4-methyl-2-propan-2-yl-3-pyridinyl)-6-chloro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidine-2,4-dione;tert-butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate (CID 157192644) is azetidine;1-[6-(azetidin-1-yl)-4-methyl-2-propan-2-yl-3-pyridinyl]-6-chloro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidine-2,4-dione;1-(6-bromo-4-methyl-2-propan-2-yl-3-pyridinyl)-6-chloro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidine-2,4-dione;tert-butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate.

What is the SMILES notation for azetidine;1-[6-(azetidin-1-yl)-4-methyl-2-propan-2-yl-3-pyridinyl]-6-chloro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidine-2,4-dione;1-(6-bromo-4-methyl-2-propan-2-yl-3-pyridinyl)-6-chloro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidine-2,4-dione;tert-butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate?

The canonical SMILES for azetidine;1-[6-(azetidin-1-yl)-4-methyl-2-propan-2-yl-3-pyridinyl]-6-chloro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidine-2,4-dione;1-(6-bromo-4-methyl-2-propan-2-yl-3-pyridinyl)-6-chloro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidine-2,4-dione;tert-butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate is C1CNC1.C[C@@H]1CN[C@@H](C)CN1C(=O)OC(C)(C)C.Cc1cc(Br)nc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(Cl)c(-c3ccccc3F)nc21.Cc1cc(N2CCC2)nc(C(C)C)c1-n1c(=O)[nH]c(=O)c2cc(Cl)c(-c3ccccc3F)nc21.

What is the InChIKey of azetidine;1-[6-(azetidin-1-yl)-4-methyl-2-propan-2-yl-3-pyridinyl]-6-chloro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidine-2,4-dione;1-(6-bromo-4-methyl-2-propan-2-yl-3-pyridinyl)-6-chloro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidine-2,4-dione;tert-butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate?

The InChIKey is APWOSMXVEIRCQF-RJSISIMASA-N. The full InChI is InChI=1S/C25H23ClFN5O2.C22H17BrClFN4O2.C11H22N2O2.C3H7N/c1-13(2)20-22(14(3)11-19(28-20)31-9-6-10-31)32-23-16(24(33)30-25(32)34)12-17(26)21(29-23)15-7-4-5-8-18(15)27;1-10(2)17-19(11(3)8-16(23)26-17)29-20-13(21(30)28-22(29)31)9-14(24)18(27-20)12-6-4-5-7-15(12)25;1-8-7-13(9(2)6-12-8)10(14)15-11(3,4)5;1-2-4-3-1/h4-5,7-8,11-13H,6,9-10H2,1-3H3,(H,30,33,34);4-10H,1-3H3,(H,28,30,31);8-9,12H,6-7H2,1-5H3;4H,1-3H2/t;;8-,9+;/m..0./s1.

What are the key properties of azetidine;1-[6-(azetidin-1-yl)-4-methyl-2-propan-2-yl-3-pyridinyl]-6-chloro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidine-2,4-dione;1-(6-bromo-4-methyl-2-propan-2-yl-3-pyridinyl)-6-chloro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidine-2,4-dione;tert-butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate?

azetidine;1-[6-(azetidin-1-yl)-4-methyl-2-propan-2-yl-3-pyridinyl]-6-chloro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidine-2,4-dione;1-(6-bromo-4-methyl-2-propan-2-yl-3-pyridinyl)-6-chloro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidine-2,4-dione;tert-butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate has a molecular weight of 1255.11 g/mol, XLogP of 11.28, 7 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for azetidine;1-[6-(azetidin-1-yl)-4-methyl-2-propan-2-yl-3-pyridinyl]-6-chloro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidine-2,4-dione;1-(6-bromo-4-methyl-2-propan-2-yl-3-pyridinyl)-6-chloro-7-(2-fluorophenyl)pyrido[2,3-d]pyrimidine-2,4-dione;tert-butyl (2R,5S)-2,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 157192644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).