1-[2-chloro-5-[9-[[4-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]phenyl]-1,3-diazinane-2,4-dione

C52H62ClFN12O4 — CID 171485045

About 1-[2-chloro-5-[9-[[4-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]phenyl]-1,3-diazinane-2,4-dione

1-[2-chloro-5-[9-[[4-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]phenyl]-1,3-diazinane-2,4-dione (PubChem CID 171485045) has the molecular formula C52H62ClFN12O4 and a molecular weight of 973.60 g/mol. Its IUPAC name is 1-[2-chloro-5-[9-[[4-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]phenyl]-1,3-diazinane-2,4-dione.

Molecular Properties

• Compound Name: 1-[2-chloro-5-[9-[[4-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]phenyl]-1,3-diazinane-2,4-dione
• PubChem CID: 171485045
• Molecular Formula: C52H62ClFN12O4
• Molecular Weight: 973.60 g/mol
• Exact Mass: 972.47
• IUPAC Name: 1-[2-chloro-5-[9-[[4-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]phenyl]-1,3-diazinane-2,4-dione
• SMILES: Cc1ccc2[nH]ncc2c1-c1ncc2c(N3CC4CCC(C3)N4)nc(OCC3(CN4CCN(CC5CCC6(CC5)CCN(C(=O)c5ccc(Cl)c(N7CCC(=O)NC7=O)c5)CC6)CC4)CC3)nc2c1F
• InChI: InChI=1S/C52H62ClFN12O4/c1-32-2-7-40-37(26-56-61-40)43(32)46-44(54)45-38(25-55-46)47(65-28-35-4-5-36(29-65)57-35)60-49(59-45)70-31-52(13-14-52)30-63-22-20-62(21-23-63)27-33-8-11-51(12-9-33)15-18-64(19-16-51)48(68)34-3-6-39(53)41(24-34)66-17-10-42(67)58-50(66)69/h2-3,6-7,24-26,33,35-36,57H,4-5,8-23,27-31H2,1H3,(H,56,61)(H,58,67,69)
• InChIKey: NTTVTSYDUGJIPV-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 168.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	973.60
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-5-[9-[[4-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]phenyl]-1,3-diazinane-2,4-dione?

The IUPAC name of 1-[2-chloro-5-[9-[[4-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]phenyl]-1,3-diazinane-2,4-dione (CID 171485045) is 1-[2-chloro-5-[9-[[4-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]phenyl]-1,3-diazinane-2,4-dione.

What is the SMILES notation for 1-[2-chloro-5-[9-[[4-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]phenyl]-1,3-diazinane-2,4-dione?

The canonical SMILES for 1-[2-chloro-5-[9-[[4-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]phenyl]-1,3-diazinane-2,4-dione is Cc1ccc2[nH]ncc2c1-c1ncc2c(N3CC4CCC(C3)N4)nc(OCC3(CN4CCN(CC5CCC6(CC5)CCN(C(=O)c5ccc(Cl)c(N7CCC(=O)NC7=O)c5)CC6)CC4)CC3)nc2c1F.

What is the InChIKey of 1-[2-chloro-5-[9-[[4-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]phenyl]-1,3-diazinane-2,4-dione?

The InChIKey is NTTVTSYDUGJIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H62ClFN12O4/c1-32-2-7-40-37(26-56-61-40)43(32)46-44(54)45-38(25-55-46)47(65-28-35-4-5-36(29-65)57-35)60-49(59-45)70-31-52(13-14-52)30-63-22-20-62(21-23-63)27-33-8-11-51(12-9-33)15-18-64(19-16-51)48(68)34-3-6-39(53)41(24-34)66-17-10-42(67)58-50(66)69/h2-3,6-7,24-26,33,35-36,57H,4-5,8-23,27-31H2,1H3,(H,56,61)(H,58,67,69).

What are the key properties of 1-[2-chloro-5-[9-[[4-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]phenyl]-1,3-diazinane-2,4-dione?

1-[2-chloro-5-[9-[[4-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]phenyl]-1,3-diazinane-2,4-dione has a molecular weight of 973.60 g/mol, XLogP of 6.95, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-chloro-5-[9-[[4-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(5-methyl-1H-indazol-4-yl)pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]piperazin-1-yl]methyl]-3-azaspiro[5.5]undecane-3-carbonyl]phenyl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 171485045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).