1-[5-[9-[[4-[[1-[[7-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-methylphenyl]-1,3-diazinane-2,4-dione

C54H67ClFN9O6 — CID 171485459

About 1-[5-[9-[[4-[[1-[[7-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-methylphenyl]-1,3-diazinane-2,4-dione

1-[5-[9-[[4-[[1-[[7-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-methylphenyl]-1,3-diazinane-2,4-dione (PubChem CID 171485459) has the molecular formula C54H67ClFN9O6 and a molecular weight of 992.64 g/mol. Its IUPAC name is 1-[5-[9-[[4-[[1-[[7-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-methylphenyl]-1,3-diazinane-2,4-dione.

Molecular Properties

• Compound Name: 1-[5-[9-[[4-[[1-[[7-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-methylphenyl]-1,3-diazinane-2,4-dione
• PubChem CID: 171485459
• Molecular Formula: C54H67ClFN9O6
• Molecular Weight: 992.64 g/mol
• Exact Mass: 991.49
• IUPAC Name: 1-[5-[9-[[4-[[1-[[7-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-methylphenyl]-1,3-diazinane-2,4-dione
• SMILES: Cc1ccc(C(=O)N2CCC3(CCC(CN4CCN(CC5(COc6nc(N7CCC[C@@](C)(O)C7)c7cnc(-c8cc(O)cc(Cl)c8C8CC8)c(F)c7n6)CC5)CC4)CC3)CC2)cc1N1CCC(=O)NC1=O
• InChI: InChI=1S/C54H67ClFN9O6/c1-34-4-5-37(26-42(34)65-19-10-43(67)58-51(65)69)49(68)63-20-16-53(17-21-63)12-8-35(9-13-53)30-61-22-24-62(25-23-61)32-54(14-15-54)33-71-50-59-47-40(48(60-50)64-18-3-11-52(2,70)31-64)29-57-46(45(47)56)39-27-38(66)28-41(55)44(39)36-6-7-36/h4-5,26-29,35-36,66,70H,3,6-25,30-33H2,1-2H3,(H,58,67,69)/t52-/m1/s1
• InChIKey: DGVJTJIZVLZQRU-OIVUAWODSA-N
• XLogP: 8.06
• TPSA: 167.80 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	992.64
LogP ≤ 5	8.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 1-[5-[9-[[4-[[1-[[7-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-methylphenyl]-1,3-diazinane-2,4-dione?

The IUPAC name of 1-[5-[9-[[4-[[1-[[7-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-methylphenyl]-1,3-diazinane-2,4-dione (CID 171485459) is 1-[5-[9-[[4-[[1-[[7-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-methylphenyl]-1,3-diazinane-2,4-dione.

What is the SMILES notation for 1-[5-[9-[[4-[[1-[[7-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-methylphenyl]-1,3-diazinane-2,4-dione?

The canonical SMILES for 1-[5-[9-[[4-[[1-[[7-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-methylphenyl]-1,3-diazinane-2,4-dione is Cc1ccc(C(=O)N2CCC3(CCC(CN4CCN(CC5(COc6nc(N7CCC[C@@](C)(O)C7)c7cnc(-c8cc(O)cc(Cl)c8C8CC8)c(F)c7n6)CC5)CC4)CC3)CC2)cc1N1CCC(=O)NC1=O.

What is the InChIKey of 1-[5-[9-[[4-[[1-[[7-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-methylphenyl]-1,3-diazinane-2,4-dione?

The InChIKey is DGVJTJIZVLZQRU-OIVUAWODSA-N. The full InChI is InChI=1S/C54H67ClFN9O6/c1-34-4-5-37(26-42(34)65-19-10-43(67)58-51(65)69)49(68)63-20-16-53(17-21-63)12-8-35(9-13-53)30-61-22-24-62(25-23-61)32-54(14-15-54)33-71-50-59-47-40(48(60-50)64-18-3-11-52(2,70)31-64)29-57-46(45(47)56)39-27-38(66)28-41(55)44(39)36-6-7-36/h4-5,26-29,35-36,66,70H,3,6-25,30-33H2,1-2H3,(H,58,67,69)/t52-/m1/s1.

What are the key properties of 1-[5-[9-[[4-[[1-[[7-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-methylphenyl]-1,3-diazinane-2,4-dione?

1-[5-[9-[[4-[[1-[[7-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-methylphenyl]-1,3-diazinane-2,4-dione has a molecular weight of 992.64 g/mol, XLogP of 8.06, 12 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[9-[[4-[[1-[[7-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-8-fluoro-4-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]-2-methylphenyl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 171485459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).