tert-butyl 3-[2-[2-(3-bromoanilino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidine-1-carboxylate;tert-butyl 3-[2-[7-oxo-2-(3-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidine-1-carboxylate;piperazine

C54H71BrN14O6 — CID 157426015

About tert-butyl 3-[2-[2-(3-bromoanilino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidine-1-carboxylate;tert-butyl 3-[2-[7-oxo-2-(3-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidine-1-carboxylate;piperazine

tert-butyl 3-[2-[2-(3-bromoanilino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidine-1-carboxylate;tert-butyl 3-[2-[7-oxo-2-(3-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidine-1-carboxylate;piperazine (PubChem CID 157426015) has the molecular formula C54H71BrN14O6 and a molecular weight of 1092.16 g/mol. Its IUPAC name is tert-butyl 3-[2-[2-(3-bromoanilino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidine-1-carboxylate;tert-butyl 3-[2-[7-oxo-2-(3-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidine-1-carboxylate;piperazine.

Molecular Properties

• Compound Name: tert-butyl 3-[2-[2-(3-bromoanilino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidine-1-carboxylate;tert-butyl 3-[2-[7-oxo-2-(3-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidine-1-carboxylate;piperazine
• PubChem CID: 157426015
• Molecular Formula: C54H71BrN14O6
• Molecular Weight: 1092.16 g/mol
• Exact Mass: 1090.49
• IUPAC Name: tert-butyl 3-[2-[2-(3-bromoanilino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidine-1-carboxylate;tert-butyl 3-[2-[7-oxo-2-(3-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidine-1-carboxylate;piperazine
• SMILES: C1CNCCN1.CC(C)(C)OC(=O)N1CC(CCn2c(=O)ccc3cnc(Nc4cccc(Br)c4)nc32)C1.CC(C)(C)OC(=O)N1CC(CCn2c(=O)ccc3cnc(Nc4cccc(N5CCNCC5)c4)nc32)C1
• InChI: InChI=1S/C27H35N7O3.C23H26BrN5O3.C4H10N2/c1-27(2,3)37-26(36)33-17-19(18-33)9-12-34-23(35)8-7-20-16-29-25(31-24(20)34)30-21-5-4-6-22(15-21)32-13-10-28-11-14-32;1-23(2,3)32-22(31)28-13-15(14-28)9-10-29-19(30)8-7-16-12-25-21(27-20(16)29)26-18-6-4-5-17(24)11-18;1-2-6-4-3-5-1/h4-8,15-16,19,28H,9-14,17-18H2,1-3H3,(H,29,30,31);4-8,11-12,15H,9-10,13-14H2,1-3H3,(H,25,26,27);5-6H,1-4H2
• InChIKey: BPYUZLGIXXIQIG-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 218.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 11
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1092.16
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[2-(3-bromoanilino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidine-1-carboxylate;tert-butyl 3-[2-[7-oxo-2-(3-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidine-1-carboxylate;piperazine?

The IUPAC name of tert-butyl 3-[2-[2-(3-bromoanilino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidine-1-carboxylate;tert-butyl 3-[2-[7-oxo-2-(3-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidine-1-carboxylate;piperazine (CID 157426015) is tert-butyl 3-[2-[2-(3-bromoanilino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidine-1-carboxylate;tert-butyl 3-[2-[7-oxo-2-(3-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidine-1-carboxylate;piperazine.

What is the SMILES notation for tert-butyl 3-[2-[2-(3-bromoanilino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidine-1-carboxylate;tert-butyl 3-[2-[7-oxo-2-(3-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidine-1-carboxylate;piperazine?

The canonical SMILES for tert-butyl 3-[2-[2-(3-bromoanilino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidine-1-carboxylate;tert-butyl 3-[2-[7-oxo-2-(3-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidine-1-carboxylate;piperazine is C1CNCCN1.CC(C)(C)OC(=O)N1CC(CCn2c(=O)ccc3cnc(Nc4cccc(Br)c4)nc32)C1.CC(C)(C)OC(=O)N1CC(CCn2c(=O)ccc3cnc(Nc4cccc(N5CCNCC5)c4)nc32)C1.

What is the InChIKey of tert-butyl 3-[2-[2-(3-bromoanilino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidine-1-carboxylate;tert-butyl 3-[2-[7-oxo-2-(3-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidine-1-carboxylate;piperazine?

The InChIKey is BPYUZLGIXXIQIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N7O3.C23H26BrN5O3.C4H10N2/c1-27(2,3)37-26(36)33-17-19(18-33)9-12-34-23(35)8-7-20-16-29-25(31-24(20)34)30-21-5-4-6-22(15-21)32-13-10-28-11-14-32;1-23(2,3)32-22(31)28-13-15(14-28)9-10-29-19(30)8-7-16-12-25-21(27-20(16)29)26-18-6-4-5-17(24)11-18;1-2-6-4-3-5-1/h4-8,15-16,19,28H,9-14,17-18H2,1-3H3,(H,29,30,31);4-8,11-12,15H,9-10,13-14H2,1-3H3,(H,25,26,27);5-6H,1-4H2.

What are the key properties of tert-butyl 3-[2-[2-(3-bromoanilino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidine-1-carboxylate;tert-butyl 3-[2-[7-oxo-2-(3-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidine-1-carboxylate;piperazine?

tert-butyl 3-[2-[2-(3-bromoanilino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidine-1-carboxylate;tert-butyl 3-[2-[7-oxo-2-(3-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidine-1-carboxylate;piperazine has a molecular weight of 1092.16 g/mol, XLogP of 6.94, 11 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-[2-(3-bromoanilino)-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidine-1-carboxylate;tert-butyl 3-[2-[7-oxo-2-(3-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-8-yl]ethyl]azetidine-1-carboxylate;piperazine is sourced from PubChem (CID 157426015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).