tert-butyl 4-[4-[[8-ethyl-4-methyl-7-oxo-6-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate;8-ethyl-4-methyl-2-(4-piperazin-1-ylanilino)-6-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;dihydrochloride

C51H60Cl2N14O4S2 — CID 161144709

About tert-butyl 4-[4-[[8-ethyl-4-methyl-7-oxo-6-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate;8-ethyl-4-methyl-2-(4-piperazin-1-ylanilino)-6-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;dihydrochloride

tert-butyl 4-[4-[[8-ethyl-4-methyl-7-oxo-6-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate;8-ethyl-4-methyl-2-(4-piperazin-1-ylanilino)-6-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;dihydrochloride (PubChem CID 161144709) has the molecular formula C51H60Cl2N14O4S2 and a molecular weight of 1068.17 g/mol. Its IUPAC name is tert-butyl 4-[4-[[8-ethyl-4-methyl-7-oxo-6-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate;8-ethyl-4-methyl-2-(4-piperazin-1-ylanilino)-6-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;dihydrochloride.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[[8-ethyl-4-methyl-7-oxo-6-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate;8-ethyl-4-methyl-2-(4-piperazin-1-ylanilino)-6-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;dihydrochloride
• PubChem CID: 161144709
• Molecular Formula: C51H60Cl2N14O4S2
• Molecular Weight: 1068.17 g/mol
• Exact Mass: 1066.37
• IUPAC Name: tert-butyl 4-[4-[[8-ethyl-4-methyl-7-oxo-6-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate;8-ethyl-4-methyl-2-(4-piperazin-1-ylanilino)-6-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;dihydrochloride
• SMILES: CCn1c(=O)c(-c2nccs2)cc2c(C)nc(Nc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3)nc21.CCn1c(=O)c(-c2nccs2)cc2c(C)nc(Nc3ccc(N4CCNCC4)cc3)nc21.Cl.Cl
• InChI: InChI=1S/C28H33N7O3S.C23H25N7OS.2ClH/c1-6-35-23-21(17-22(25(35)36)24-29-11-16-39-24)18(2)30-26(32-23)31-19-7-9-20(10-8-19)33-12-14-34(15-13-33)27(37)38-28(3,4)5;1-3-30-20-18(14-19(22(30)31)21-25-10-13-32-21)15(2)26-23(28-20)27-16-4-6-17(7-5-16)29-11-8-24-9-12-29;;/h7-11,16-17H,6,12-15H2,1-5H3,(H,30,31,32);4-7,10,13-14,24H,3,8-9,11-12H2,1-2H3,(H,26,27,28);2*1H
• InChIKey: YYVQZSUFRJAJOX-UHFFFAOYSA-N
• XLogP: 9.28
• TPSA: 193.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 10
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1068.17
LogP ≤ 5	9.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[8-ethyl-4-methyl-7-oxo-6-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate;8-ethyl-4-methyl-2-(4-piperazin-1-ylanilino)-6-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;dihydrochloride?

The IUPAC name of tert-butyl 4-[4-[[8-ethyl-4-methyl-7-oxo-6-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate;8-ethyl-4-methyl-2-(4-piperazin-1-ylanilino)-6-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;dihydrochloride (CID 161144709) is tert-butyl 4-[4-[[8-ethyl-4-methyl-7-oxo-6-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate;8-ethyl-4-methyl-2-(4-piperazin-1-ylanilino)-6-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;dihydrochloride.

What is the SMILES notation for tert-butyl 4-[4-[[8-ethyl-4-methyl-7-oxo-6-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate;8-ethyl-4-methyl-2-(4-piperazin-1-ylanilino)-6-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;dihydrochloride?

The canonical SMILES for tert-butyl 4-[4-[[8-ethyl-4-methyl-7-oxo-6-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate;8-ethyl-4-methyl-2-(4-piperazin-1-ylanilino)-6-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;dihydrochloride is CCn1c(=O)c(-c2nccs2)cc2c(C)nc(Nc3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)cc3)nc21.CCn1c(=O)c(-c2nccs2)cc2c(C)nc(Nc3ccc(N4CCNCC4)cc3)nc21.Cl.Cl.

What is the InChIKey of tert-butyl 4-[4-[[8-ethyl-4-methyl-7-oxo-6-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate;8-ethyl-4-methyl-2-(4-piperazin-1-ylanilino)-6-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;dihydrochloride?

The InChIKey is YYVQZSUFRJAJOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O3S.C23H25N7OS.2ClH/c1-6-35-23-21(17-22(25(35)36)24-29-11-16-39-24)18(2)30-26(32-23)31-19-7-9-20(10-8-19)33-12-14-34(15-13-33)27(37)38-28(3,4)5;1-3-30-20-18(14-19(22(30)31)21-25-10-13-32-21)15(2)26-23(28-20)27-16-4-6-17(7-5-16)29-11-8-24-9-12-29;;/h7-11,16-17H,6,12-15H2,1-5H3,(H,30,31,32);4-7,10,13-14,24H,3,8-9,11-12H2,1-2H3,(H,26,27,28);2*1H.

What are the key properties of tert-butyl 4-[4-[[8-ethyl-4-methyl-7-oxo-6-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate;8-ethyl-4-methyl-2-(4-piperazin-1-ylanilino)-6-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;dihydrochloride?

tert-butyl 4-[4-[[8-ethyl-4-methyl-7-oxo-6-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate;8-ethyl-4-methyl-2-(4-piperazin-1-ylanilino)-6-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;dihydrochloride has a molecular weight of 1068.17 g/mol, XLogP of 9.28, 10 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[[8-ethyl-4-methyl-7-oxo-6-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate;8-ethyl-4-methyl-2-(4-piperazin-1-ylanilino)-6-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;dihydrochloride is sourced from PubChem (CID 161144709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).