8-[8-fluoro-7-[8-fluoro-5-[8-[[8-fluoro-7-(8-fluoronaphthalen-1-yl)-4-[methyl(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)amino]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]naphthalen-1-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3-oxa-1,8-diazaspiro[4.5]decan-2-one

C66H61F4N13O4 — CID 167120324

IUPAC8-[8-fluoro-7-[8-fluoro-5-[8-[[8-fluoro-7-(8-fluoronaphthalen-1-yl)-4-[methyl(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)amino]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]naphthalen-1-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3-oxa-1,8-diazaspiro[4.5]decan-2-one
SMILESCN(Cc1c[nH]c2ncccc12)c1nc(OCC23CCCN2C(c2ccc(F)c4c(-c5ncc6c(N7CCC8(CC7)COC(=O)N8)nc(OCC78CCCN7CCC8)nc6c5F)cccc24)CC3)nc2c(F)c(-c3cccc4cccc(F)c34)ncc12
InChIInChI=1S/C66H61F4N13O4/c1-80(34-39-31-74-58-40(39)14-5-25-71-58)59-45-32-72-54(43-12-2-9-38-10-3-15-47(67)50(38)43)52(69)56(45)75-61(77-59)86-37-66-21-8-28-83(66)49(18-22-66)41-16-17-48(68)51-42(41)11-4-13-44(51)55-53(70)57-46(33-73-55)60(81-29-23-64(24-30-81)35-87-63(84)79-64)78-62(76-57)85-36-65-19-6-26-82(65)27-7-20-65/h2-5,9-17,25,31-33,49H,6-8,18-24,26-30,34-37H2,1H3,(H,71,74)(H,79,84)
InChIKeyJNSKASYXSCBAIZ-UHFFFAOYSA-N
MW1176.29 g/mol
LogP11.91
Rot. Bonds13

About 8-[8-fluoro-7-[8-fluoro-5-[8-[[8-fluoro-7-(8-fluoronaphthalen-1-yl)-4-[methyl(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)amino]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]naphthalen-1-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3-oxa-1,8-diazaspiro[4.5]decan-2-one

8-[8-fluoro-7-[8-fluoro-5-[8-[[8-fluoro-7-(8-fluoronaphthalen-1-yl)-4-[methyl(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)amino]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]naphthalen-1-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3-oxa-1,8-diazaspiro[4.5]decan-2-one (PubChem CID 167120324) has the molecular formula C66H61F4N13O4 and a molecular weight of 1176.29 g/mol. Its IUPAC name is 8-[8-fluoro-7-[8-fluoro-5-[8-[[8-fluoro-7-(8-fluoronaphthalen-1-yl)-4-[methyl(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)amino]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]naphthalen-1-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3-oxa-1,8-diazaspiro[4.5]decan-2-one.

Molecular Properties

Compound Name8-[8-fluoro-7-[8-fluoro-5-[8-[[8-fluoro-7-(8-fluoronaphthalen-1-yl)-4-[methyl(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)amino]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]naphthalen-1-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3-oxa-1,8-diazaspiro[4.5]decan-2-one
PubChem CID167120324
Molecular FormulaC66H61F4N13O4
Molecular Weight1176.29 g/mol
Exact Mass1175.49
IUPAC Name8-[8-fluoro-7-[8-fluoro-5-[8-[[8-fluoro-7-(8-fluoronaphthalen-1-yl)-4-[methyl(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)amino]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]naphthalen-1-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3-oxa-1,8-diazaspiro[4.5]decan-2-one
SMILESCN(Cc1c[nH]c2ncccc12)c1nc(OCC23CCCN2C(c2ccc(F)c4c(-c5ncc6c(N7CCC8(CC7)COC(=O)N8)nc(OCC78CCCN7CCC8)nc6c5F)cccc24)CC3)nc2c(F)c(-c3cccc4cccc(F)c34)ncc12
InChIInChI=1S/C66H61F4N13O4/c1-80(34-39-31-74-58-40(39)14-5-25-71-58)59-45-32-72-54(43-12-2-9-38-10-3-15-47(67)50(38)43)52(69)56(45)75-61(77-59)86-37-66-21-8-28-83(66)49(18-22-66)41-16-17-48(68)51-42(41)11-4-13-44(51)55-53(70)57-46(33-73-55)60(81-29-23-64(24-30-81)35-87-63(84)79-64)78-62(76-57)85-36-65-19-6-26-82(65)27-7-20-65/h2-5,9-17,25,31-33,49H,6-8,18-24,26-30,34-37H2,1H3,(H,71,74)(H,79,84)
InChIKeyJNSKASYXSCBAIZ-UHFFFAOYSA-N
XLogP11.91
TPSA175.77 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds13
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001176.29
LogP ≤ 511.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Analyze 8-[8-fluoro-7-[8-fluoro-5-[8-[[8-fluoro-7-(8-fluoronaphthalen-1-yl)-4-[methyl(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)amino]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]naphthalen-1-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3-oxa-1,8-diazaspiro[4.5]decan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[8-fluoro-7-[8-fluoro-5-[8-[[8-fluoro-7-(8-fluoronaphthalen-1-yl)-4-[methyl(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)amino]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]naphthalen-1-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3-oxa-1,8-diazaspiro[4.5]decan-2-one?
The IUPAC name of 8-[8-fluoro-7-[8-fluoro-5-[8-[[8-fluoro-7-(8-fluoronaphthalen-1-yl)-4-[methyl(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)amino]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]naphthalen-1-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3-oxa-1,8-diazaspiro[4.5]decan-2-one (CID 167120324) is 8-[8-fluoro-7-[8-fluoro-5-[8-[[8-fluoro-7-(8-fluoronaphthalen-1-yl)-4-[methyl(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)amino]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]naphthalen-1-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3-oxa-1,8-diazaspiro[4.5]decan-2-one.
What is the SMILES notation for 8-[8-fluoro-7-[8-fluoro-5-[8-[[8-fluoro-7-(8-fluoronaphthalen-1-yl)-4-[methyl(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)amino]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]naphthalen-1-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3-oxa-1,8-diazaspiro[4.5]decan-2-one?
The canonical SMILES for 8-[8-fluoro-7-[8-fluoro-5-[8-[[8-fluoro-7-(8-fluoronaphthalen-1-yl)-4-[methyl(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)amino]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]naphthalen-1-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3-oxa-1,8-diazaspiro[4.5]decan-2-one is CN(Cc1c[nH]c2ncccc12)c1nc(OCC23CCCN2C(c2ccc(F)c4c(-c5ncc6c(N7CCC8(CC7)COC(=O)N8)nc(OCC78CCCN7CCC8)nc6c5F)cccc24)CC3)nc2c(F)c(-c3cccc4cccc(F)c34)ncc12.
What is the InChIKey of 8-[8-fluoro-7-[8-fluoro-5-[8-[[8-fluoro-7-(8-fluoronaphthalen-1-yl)-4-[methyl(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)amino]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]naphthalen-1-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3-oxa-1,8-diazaspiro[4.5]decan-2-one?
The InChIKey is JNSKASYXSCBAIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H61F4N13O4/c1-80(34-39-31-74-58-40(39)14-5-25-71-58)59-45-32-72-54(43-12-2-9-38-10-3-15-47(67)50(38)43)52(69)56(45)75-61(77-59)86-37-66-21-8-28-83(66)49(18-22-66)41-16-17-48(68)51-42(41)11-4-13-44(51)55-53(70)57-46(33-73-55)60(81-29-23-64(24-30-81)35-87-63(84)79-64)78-62(76-57)85-36-65-19-6-26-82(65)27-7-20-65/h2-5,9-17,25,31-33,49H,6-8,18-24,26-30,34-37H2,1H3,(H,71,74)(H,79,84).
What are the key properties of 8-[8-fluoro-7-[8-fluoro-5-[8-[[8-fluoro-7-(8-fluoronaphthalen-1-yl)-4-[methyl(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)amino]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]naphthalen-1-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3-oxa-1,8-diazaspiro[4.5]decan-2-one?
8-[8-fluoro-7-[8-fluoro-5-[8-[[8-fluoro-7-(8-fluoronaphthalen-1-yl)-4-[methyl(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)amino]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]naphthalen-1-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3-oxa-1,8-diazaspiro[4.5]decan-2-one has a molecular weight of 1176.29 g/mol, XLogP of 11.91, 13 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[8-fluoro-7-[8-fluoro-5-[8-[[8-fluoro-7-(8-fluoronaphthalen-1-yl)-4-[methyl(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)amino]pyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]naphthalen-1-yl]-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-3-oxa-1,8-diazaspiro[4.5]decan-2-one is sourced from PubChem (CID 167120324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).