4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(7,8-difluoronaphthalen-1-yl)-8-fluoro-2-[(1-methyl-4H-pyrrolo[2,3-d]pyrazol-5-yl)methoxy]pyrido[4,3-d]pyrimidine

C30H25F3N8O — CID 172788047

IUPAC4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(7,8-difluoronaphthalen-1-yl)-8-fluoro-2-[(1-methyl-4H-pyrrolo[2,3-d]pyrazol-5-yl)methoxy]pyrido[4,3-d]pyrimidine
SMILESCn1ncc2[nH]c(COc3nc(N4C[C@H]5CC[C@@H](C4)N5)c4cnc(-c5cccc6ccc(F)c(F)c56)c(F)c4n3)cc21
InChIInChI=1S/C30H25F3N8O/c1-40-23-9-18(37-22(23)11-35-40)14-42-30-38-28-20(29(39-30)41-12-16-6-7-17(13-41)36-16)10-34-27(26(28)33)19-4-2-3-15-5-8-21(31)25(32)24(15)19/h2-5,8-11,16-17,36-37H,6-7,12-14H2,1H3/t16-,17+
InChIKeyPEDMVOIHOUTNCP-CALCHBBNSA-N
MW570.58 g/mol
LogP5.00
Rot. Bonds5

About 4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(7,8-difluoronaphthalen-1-yl)-8-fluoro-2-[(1-methyl-4H-pyrrolo[2,3-d]pyrazol-5-yl)methoxy]pyrido[4,3-d]pyrimidine

4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(7,8-difluoronaphthalen-1-yl)-8-fluoro-2-[(1-methyl-4H-pyrrolo[2,3-d]pyrazol-5-yl)methoxy]pyrido[4,3-d]pyrimidine (PubChem CID 172788047) has the molecular formula C30H25F3N8O and a molecular weight of 570.58 g/mol. Its IUPAC name is 4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(7,8-difluoronaphthalen-1-yl)-8-fluoro-2-[(1-methyl-4H-pyrrolo[2,3-d]pyrazol-5-yl)methoxy]pyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(7,8-difluoronaphthalen-1-yl)-8-fluoro-2-[(1-methyl-4H-pyrrolo[2,3-d]pyrazol-5-yl)methoxy]pyrido[4,3-d]pyrimidine
PubChem CID172788047
Molecular FormulaC30H25F3N8O
Molecular Weight570.58 g/mol
Exact Mass570.21
IUPAC Name4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(7,8-difluoronaphthalen-1-yl)-8-fluoro-2-[(1-methyl-4H-pyrrolo[2,3-d]pyrazol-5-yl)methoxy]pyrido[4,3-d]pyrimidine
SMILESCn1ncc2[nH]c(COc3nc(N4C[C@H]5CC[C@@H](C4)N5)c4cnc(-c5cccc6ccc(F)c(F)c56)c(F)c4n3)cc21
InChIInChI=1S/C30H25F3N8O/c1-40-23-9-18(37-22(23)11-35-40)14-42-30-38-28-20(29(39-30)41-12-16-6-7-17(13-41)36-16)10-34-27(26(28)33)19-4-2-3-15-5-8-21(31)25(32)24(15)19/h2-5,8-11,16-17,36-37H,6-7,12-14H2,1H3/t16-,17+
InChIKeyPEDMVOIHOUTNCP-CALCHBBNSA-N
XLogP5.00
TPSA96.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.58
LogP ≤ 55.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(7,8-difluoronaphthalen-1-yl)-8-fluoro-2-[(1-methyl-4H-pyrrolo[2,3-d]pyrazol-5-yl)methoxy]pyrido[4,3-d]pyrimidine with MolForge

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Related Compounds

4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[(1-methyl-4H-pyrrolo[2,3-d]pyrazol-5-yl)methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5,6-difluoronaphthalen-2-ol
CID 172854353
2-chloro-6-[[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(7,8-difluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]pyrrolo[2,1-b][1,3]thiazole
CID 172694192
4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(7,8-difluoronaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidine
CID 164521564
4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidine;ethane
CID 176937826
2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxy-N-methylethanamine
CID 176937679
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-fluoronaphthalen-2-ol
CID 166535276
2-[7-(8-chloronaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyethanol
CID 176937805
4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethenyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine
CID 156645561
4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[dideuterio(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5,6-difluoronaphthalen-2-ol
CID 172690036
4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-(8-methoxynaphthalen-1-yl)pyrido[4,3-d]pyrimidine
CID 164521268
4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[dideuterio-[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5,6-difluoronaphthalen-2-ol
CID 172828541
(2S)-1-[7-(8-chloronaphthalen-1-yl)-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxypropan-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 175889570

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(7,8-difluoronaphthalen-1-yl)-8-fluoro-2-[(1-methyl-4H-pyrrolo[2,3-d]pyrazol-5-yl)methoxy]pyrido[4,3-d]pyrimidine?
The IUPAC name of 4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(7,8-difluoronaphthalen-1-yl)-8-fluoro-2-[(1-methyl-4H-pyrrolo[2,3-d]pyrazol-5-yl)methoxy]pyrido[4,3-d]pyrimidine (CID 172788047) is 4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(7,8-difluoronaphthalen-1-yl)-8-fluoro-2-[(1-methyl-4H-pyrrolo[2,3-d]pyrazol-5-yl)methoxy]pyrido[4,3-d]pyrimidine.
What is the SMILES notation for 4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(7,8-difluoronaphthalen-1-yl)-8-fluoro-2-[(1-methyl-4H-pyrrolo[2,3-d]pyrazol-5-yl)methoxy]pyrido[4,3-d]pyrimidine?
The canonical SMILES for 4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(7,8-difluoronaphthalen-1-yl)-8-fluoro-2-[(1-methyl-4H-pyrrolo[2,3-d]pyrazol-5-yl)methoxy]pyrido[4,3-d]pyrimidine is Cn1ncc2[nH]c(COc3nc(N4C[C@H]5CC[C@@H](C4)N5)c4cnc(-c5cccc6ccc(F)c(F)c56)c(F)c4n3)cc21.
What is the InChIKey of 4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(7,8-difluoronaphthalen-1-yl)-8-fluoro-2-[(1-methyl-4H-pyrrolo[2,3-d]pyrazol-5-yl)methoxy]pyrido[4,3-d]pyrimidine?
The InChIKey is PEDMVOIHOUTNCP-CALCHBBNSA-N. The full InChI is InChI=1S/C30H25F3N8O/c1-40-23-9-18(37-22(23)11-35-40)14-42-30-38-28-20(29(39-30)41-12-16-6-7-17(13-41)36-16)10-34-27(26(28)33)19-4-2-3-15-5-8-21(31)25(32)24(15)19/h2-5,8-11,16-17,36-37H,6-7,12-14H2,1H3/t16-,17+.
What are the key properties of 4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(7,8-difluoronaphthalen-1-yl)-8-fluoro-2-[(1-methyl-4H-pyrrolo[2,3-d]pyrazol-5-yl)methoxy]pyrido[4,3-d]pyrimidine?
4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(7,8-difluoronaphthalen-1-yl)-8-fluoro-2-[(1-methyl-4H-pyrrolo[2,3-d]pyrazol-5-yl)methoxy]pyrido[4,3-d]pyrimidine has a molecular weight of 570.58 g/mol, XLogP of 5.00, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(7,8-difluoronaphthalen-1-yl)-8-fluoro-2-[(1-methyl-4H-pyrrolo[2,3-d]pyrazol-5-yl)methoxy]pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 172788047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).