6-fluoro-3-[(2R)-6-[1-(6-fluoroimidazo[1,2-a]pyridin-2-yl)ethylamino]spiro[2.5]octan-2-yl]-1-[3-[4-methyl-2-[[4-(methylamino)piperidin-1-yl]methyl]phenyl]phenyl]pyrido[2,3-d]pyrimidine-2,4-dione

C44H48F2N8O2 — CID 163451534

About 6-fluoro-3-[(2R)-6-[1-(6-fluoroimidazo[1,2-a]pyridin-2-yl)ethylamino]spiro[2.5]octan-2-yl]-1-[3-[4-methyl-2-[[4-(methylamino)piperidin-1-yl]methyl]phenyl]phenyl]pyrido[2,3-d]pyrimidine-2,4-dione

6-fluoro-3-[(2R)-6-[1-(6-fluoroimidazo[1,2-a]pyridin-2-yl)ethylamino]spiro[2.5]octan-2-yl]-1-[3-[4-methyl-2-[[4-(methylamino)piperidin-1-yl]methyl]phenyl]phenyl]pyrido[2,3-d]pyrimidine-2,4-dione (PubChem CID 163451534) has the molecular formula C44H48F2N8O2 and a molecular weight of 758.92 g/mol. Its IUPAC name is 6-fluoro-3-[(2R)-6-[1-(6-fluoroimidazo[1,2-a]pyridin-2-yl)ethylamino]spiro[2.5]octan-2-yl]-1-[3-[4-methyl-2-[[4-(methylamino)piperidin-1-yl]methyl]phenyl]phenyl]pyrido[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 6-fluoro-3-[(2R)-6-[1-(6-fluoroimidazo[1,2-a]pyridin-2-yl)ethylamino]spiro[2.5]octan-2-yl]-1-[3-[4-methyl-2-[[4-(methylamino)piperidin-1-yl]methyl]phenyl]phenyl]pyrido[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 163451534
• Molecular Formula: C44H48F2N8O2
• Molecular Weight: 758.92 g/mol
• Exact Mass: 758.39
• IUPAC Name: 6-fluoro-3-[(2R)-6-[1-(6-fluoroimidazo[1,2-a]pyridin-2-yl)ethylamino]spiro[2.5]octan-2-yl]-1-[3-[4-methyl-2-[[4-(methylamino)piperidin-1-yl]methyl]phenyl]phenyl]pyrido[2,3-d]pyrimidine-2,4-dione
• SMILES: CNC1CCN(Cc2cc(C)ccc2-c2cccc(-n3c(=O)n([C@@H]4CC45CCC(NC(C)c4cn6cc(F)ccc6n4)CC5)c(=O)c4cc(F)cnc43)c2)CC1
• InChI: InChI=1S/C44H48F2N8O2/c1-27-7-9-36(30(19-27)24-51-17-13-33(47-3)14-18-51)29-5-4-6-35(20-29)53-41-37(21-32(46)23-48-41)42(55)54(43(53)56)39-22-44(39)15-11-34(12-16-44)49-28(2)38-26-52-25-31(45)8-10-40(52)50-38/h4-10,19-21,23,25-26,28,33-34,39,47,49H,11-18,22,24H2,1-3H3/t28?,34?,39-,44?/m1/s1
• InChIKey: BHAAEQUQFSOWQS-LLVAPXNWSA-N
• XLogP: 6.86
• TPSA: 101.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.92
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-[(2R)-6-[1-(6-fluoroimidazo[1,2-a]pyridin-2-yl)ethylamino]spiro[2.5]octan-2-yl]-1-[3-[4-methyl-2-[[4-(methylamino)piperidin-1-yl]methyl]phenyl]phenyl]pyrido[2,3-d]pyrimidine-2,4-dione?

The IUPAC name of 6-fluoro-3-[(2R)-6-[1-(6-fluoroimidazo[1,2-a]pyridin-2-yl)ethylamino]spiro[2.5]octan-2-yl]-1-[3-[4-methyl-2-[[4-(methylamino)piperidin-1-yl]methyl]phenyl]phenyl]pyrido[2,3-d]pyrimidine-2,4-dione (CID 163451534) is 6-fluoro-3-[(2R)-6-[1-(6-fluoroimidazo[1,2-a]pyridin-2-yl)ethylamino]spiro[2.5]octan-2-yl]-1-[3-[4-methyl-2-[[4-(methylamino)piperidin-1-yl]methyl]phenyl]phenyl]pyrido[2,3-d]pyrimidine-2,4-dione.

What is the SMILES notation for 6-fluoro-3-[(2R)-6-[1-(6-fluoroimidazo[1,2-a]pyridin-2-yl)ethylamino]spiro[2.5]octan-2-yl]-1-[3-[4-methyl-2-[[4-(methylamino)piperidin-1-yl]methyl]phenyl]phenyl]pyrido[2,3-d]pyrimidine-2,4-dione?

The canonical SMILES for 6-fluoro-3-[(2R)-6-[1-(6-fluoroimidazo[1,2-a]pyridin-2-yl)ethylamino]spiro[2.5]octan-2-yl]-1-[3-[4-methyl-2-[[4-(methylamino)piperidin-1-yl]methyl]phenyl]phenyl]pyrido[2,3-d]pyrimidine-2,4-dione is CNC1CCN(Cc2cc(C)ccc2-c2cccc(-n3c(=O)n([C@@H]4CC45CCC(NC(C)c4cn6cc(F)ccc6n4)CC5)c(=O)c4cc(F)cnc43)c2)CC1.

What is the InChIKey of 6-fluoro-3-[(2R)-6-[1-(6-fluoroimidazo[1,2-a]pyridin-2-yl)ethylamino]spiro[2.5]octan-2-yl]-1-[3-[4-methyl-2-[[4-(methylamino)piperidin-1-yl]methyl]phenyl]phenyl]pyrido[2,3-d]pyrimidine-2,4-dione?

The InChIKey is BHAAEQUQFSOWQS-LLVAPXNWSA-N. The full InChI is InChI=1S/C44H48F2N8O2/c1-27-7-9-36(30(19-27)24-51-17-13-33(47-3)14-18-51)29-5-4-6-35(20-29)53-41-37(21-32(46)23-48-41)42(55)54(43(53)56)39-22-44(39)15-11-34(12-16-44)49-28(2)38-26-52-25-31(45)8-10-40(52)50-38/h4-10,19-21,23,25-26,28,33-34,39,47,49H,11-18,22,24H2,1-3H3/t28?,34?,39-,44?/m1/s1.

What are the key properties of 6-fluoro-3-[(2R)-6-[1-(6-fluoroimidazo[1,2-a]pyridin-2-yl)ethylamino]spiro[2.5]octan-2-yl]-1-[3-[4-methyl-2-[[4-(methylamino)piperidin-1-yl]methyl]phenyl]phenyl]pyrido[2,3-d]pyrimidine-2,4-dione?

6-fluoro-3-[(2R)-6-[1-(6-fluoroimidazo[1,2-a]pyridin-2-yl)ethylamino]spiro[2.5]octan-2-yl]-1-[3-[4-methyl-2-[[4-(methylamino)piperidin-1-yl]methyl]phenyl]phenyl]pyrido[2,3-d]pyrimidine-2,4-dione has a molecular weight of 758.92 g/mol, XLogP of 6.86, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoro-3-[(2R)-6-[1-(6-fluoroimidazo[1,2-a]pyridin-2-yl)ethylamino]spiro[2.5]octan-2-yl]-1-[3-[4-methyl-2-[[4-(methylamino)piperidin-1-yl]methyl]phenyl]phenyl]pyrido[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 163451534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).