[8-[[7-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 4-[5-[3-methyl-1-[2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1,2-oxazol-3-yl]piperazine-1-carboxylate

C61H72ClFN12O7S — CID 169000494

About [8-[[7-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 4-[5-[3-methyl-1-[2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1,2-oxazol-3-yl]piperazine-1-carboxylate

[8-[[7-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 4-[5-[3-methyl-1-[2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1,2-oxazol-3-yl]piperazine-1-carboxylate (PubChem CID 169000494) has the molecular formula C61H72ClFN12O7S and a molecular weight of 1171.84 g/mol. Its IUPAC name is [8-[[7-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 4-[5-[3-methyl-1-[2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1,2-oxazol-3-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: [8-[[7-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 4-[5-[3-methyl-1-[2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1,2-oxazol-3-yl]piperazine-1-carboxylate
• PubChem CID: 169000494
• Molecular Formula: C61H72ClFN12O7S
• Molecular Weight: 1171.84 g/mol
• Exact Mass: 1170.50
• IUPAC Name: [8-[[7-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 4-[5-[3-methyl-1-[2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1,2-oxazol-3-yl]piperazine-1-carboxylate
• SMILES: Cc1ncsc1-c1ccc(C(C)NC(=O)C2CCCN2C(=O)C(c2cc(N3CCN(C(=O)OCC4CCC5(COc6nc(N7CC8CCC(C7)N8)c7cnc(-c8cc(O)cc(Cl)c8C8CC8)c(F)c7n6)CCCN45)CC3)no2)C(C)C)cc1
• InChI: InChI=1S/C61H72ClFN12O7S/c1-34(2)50(58(78)74-19-5-7-47(74)57(77)66-35(3)37-8-12-39(13-9-37)55-36(4)65-33-83-55)48-27-49(70-82-48)71-21-23-72(24-22-71)60(79)80-31-42-16-18-61(17-6-20-75(42)61)32-81-59-68-54-45(56(69-59)73-29-40-14-15-41(30-73)67-40)28-64-53(52(54)63)44-25-43(76)26-46(62)51(44)38-10-11-38/h8-9,12-13,25-28,33-35,38,40-42,47,50,67,76H,5-7,10-11,14-24,29-32H2,1-4H3,(H,66,77)
• InChIKey: BOXYRNFCDLZTOX-UHFFFAOYSA-N
• XLogP: 9.37
• TPSA: 207.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1171.84
LogP ≤ 5	9.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of [8-[[7-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 4-[5-[3-methyl-1-[2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1,2-oxazol-3-yl]piperazine-1-carboxylate?

The IUPAC name of [8-[[7-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 4-[5-[3-methyl-1-[2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1,2-oxazol-3-yl]piperazine-1-carboxylate (CID 169000494) is [8-[[7-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 4-[5-[3-methyl-1-[2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1,2-oxazol-3-yl]piperazine-1-carboxylate.

What is the SMILES notation for [8-[[7-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 4-[5-[3-methyl-1-[2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1,2-oxazol-3-yl]piperazine-1-carboxylate?

The canonical SMILES for [8-[[7-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 4-[5-[3-methyl-1-[2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1,2-oxazol-3-yl]piperazine-1-carboxylate is Cc1ncsc1-c1ccc(C(C)NC(=O)C2CCCN2C(=O)C(c2cc(N3CCN(C(=O)OCC4CCC5(COc6nc(N7CC8CCC(C7)N8)c7cnc(-c8cc(O)cc(Cl)c8C8CC8)c(F)c7n6)CCCN45)CC3)no2)C(C)C)cc1.

What is the InChIKey of [8-[[7-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 4-[5-[3-methyl-1-[2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1,2-oxazol-3-yl]piperazine-1-carboxylate?

The InChIKey is BOXYRNFCDLZTOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H72ClFN12O7S/c1-34(2)50(58(78)74-19-5-7-47(74)57(77)66-35(3)37-8-12-39(13-9-37)55-36(4)65-33-83-55)48-27-49(70-82-48)71-21-23-72(24-22-71)60(79)80-31-42-16-18-61(17-6-20-75(42)61)32-81-59-68-54-45(56(69-59)73-29-40-14-15-41(30-73)67-40)28-64-53(52(54)63)44-25-43(76)26-46(62)51(44)38-10-11-38/h8-9,12-13,25-28,33-35,38,40-42,47,50,67,76H,5-7,10-11,14-24,29-32H2,1-4H3,(H,66,77).

What are the key properties of [8-[[7-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 4-[5-[3-methyl-1-[2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1,2-oxazol-3-yl]piperazine-1-carboxylate?

[8-[[7-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 4-[5-[3-methyl-1-[2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1,2-oxazol-3-yl]piperazine-1-carboxylate has a molecular weight of 1171.84 g/mol, XLogP of 9.37, 16 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [8-[[7-(3-chloro-2-cyclopropyl-5-hydroxyphenyl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl 4-[5-[3-methyl-1-[2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1,2-oxazol-3-yl]piperazine-1-carboxylate is sourced from PubChem (CID 169000494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).