5-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(2,3,4,5,6,7-hexahydro-1H-pyrrolizin-4-ium-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-amine

C34H37F2N8O+ — CID 164534848

IUPAC5-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(2,3,4,5,6,7-hexahydro-1H-pyrrolizin-4-ium-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-amine
SMILESCN(C)c1cc2n(n1)CCCN(c1nc(OCC34CCC[NH+]3CCC4)nc3c(F)c(-c4cccc5cccc(F)c45)ncc13)C2
InChIInChI=1S/C34H36F2N8O/c1-41(2)27-18-23-20-42(14-7-17-44(23)40-27)32-25-19-37-30(24-10-3-8-22-9-4-11-26(35)28(22)24)29(36)31(25)38-33(39-32)45-21-34-12-5-15-43(34)16-6-13-34/h3-4,8-11,18-19H,5-7,12-17,20-21H2,1-2H3/p+1
InChIKeyDGOOMXDNDZYFOO-UHFFFAOYSA-O
MW611.72 g/mol
LogP4.39
Rot. Bonds6

About 5-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(2,3,4,5,6,7-hexahydro-1H-pyrrolizin-4-ium-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-amine

5-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(2,3,4,5,6,7-hexahydro-1H-pyrrolizin-4-ium-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-amine (PubChem CID 164534848) has the molecular formula C34H37F2N8O+ and a molecular weight of 611.72 g/mol. Its IUPAC name is 5-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(2,3,4,5,6,7-hexahydro-1H-pyrrolizin-4-ium-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-amine.

Molecular Properties

Compound Name5-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(2,3,4,5,6,7-hexahydro-1H-pyrrolizin-4-ium-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-amine
PubChem CID164534848
Molecular FormulaC34H37F2N8O+
Molecular Weight611.72 g/mol
Exact Mass611.31
IUPAC Name5-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(2,3,4,5,6,7-hexahydro-1H-pyrrolizin-4-ium-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-amine
SMILESCN(C)c1cc2n(n1)CCCN(c1nc(OCC34CCC[NH+]3CCC4)nc3c(F)c(-c4cccc5cccc(F)c45)ncc13)C2
InChIInChI=1S/C34H36F2N8O/c1-41(2)27-18-23-20-42(14-7-17-44(23)40-27)32-25-19-37-30(24-10-3-8-22-9-4-11-26(35)28(22)24)29(36)31(25)38-33(39-32)45-21-34-12-5-15-43(34)16-6-13-34/h3-4,8-11,18-19H,5-7,12-17,20-21H2,1-2H3/p+1
InChIKeyDGOOMXDNDZYFOO-UHFFFAOYSA-O
XLogP4.39
TPSA76.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.72
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(2,3,4,5,6,7-hexahydro-1H-pyrrolizin-4-ium-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-amine with MolForge

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Related Compounds

4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-{[(4s,7as)-tetrahydro-1H-pyrrolizin-7a(5H)-yl]methoxy}pyrido[4,3-d]pyrimidine
CID 162369735
US11453683, Example 179
CID 156124706
US11453683, Example 281
CID 156125086
US11453683, Example 189
CID 156125087
7-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-5-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidine
CID 156125263
4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethynylnaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine
CID 164521255
4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine
CID 164521436
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-naphthalen-1-ylpyrido[4,3-d]pyrimidine
CID 164521761
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-methylnaphthalen-1-yl)pyrido[4,3-d]pyrimidine
CID 164521791
4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(8-ethylnaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine
CID 164521825
4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-(7,8-difluoronaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine
CID 166625303
4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-7-(7-fluoronaphthalen-1-yl)-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine
CID 166632182

Frequently Asked Questions

What is the IUPAC name of 5-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(2,3,4,5,6,7-hexahydro-1H-pyrrolizin-4-ium-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-amine?
The IUPAC name of 5-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(2,3,4,5,6,7-hexahydro-1H-pyrrolizin-4-ium-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-amine (CID 164534848) is 5-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(2,3,4,5,6,7-hexahydro-1H-pyrrolizin-4-ium-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-amine.
What is the SMILES notation for 5-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(2,3,4,5,6,7-hexahydro-1H-pyrrolizin-4-ium-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-amine?
The canonical SMILES for 5-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(2,3,4,5,6,7-hexahydro-1H-pyrrolizin-4-ium-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-amine is CN(C)c1cc2n(n1)CCCN(c1nc(OCC34CCC[NH+]3CCC4)nc3c(F)c(-c4cccc5cccc(F)c45)ncc13)C2.
What is the InChIKey of 5-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(2,3,4,5,6,7-hexahydro-1H-pyrrolizin-4-ium-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-amine?
The InChIKey is DGOOMXDNDZYFOO-UHFFFAOYSA-O. The full InChI is InChI=1S/C34H36F2N8O/c1-41(2)27-18-23-20-42(14-7-17-44(23)40-27)32-25-19-37-30(24-10-3-8-22-9-4-11-26(35)28(22)24)29(36)31(25)38-33(39-32)45-21-34-12-5-15-43(34)16-6-13-34/h3-4,8-11,18-19H,5-7,12-17,20-21H2,1-2H3/p+1.
What are the key properties of 5-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(2,3,4,5,6,7-hexahydro-1H-pyrrolizin-4-ium-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-amine?
5-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(2,3,4,5,6,7-hexahydro-1H-pyrrolizin-4-ium-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-amine has a molecular weight of 611.72 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-fluoro-7-(8-fluoronaphthalen-1-yl)-2-(2,3,4,5,6,7-hexahydro-1H-pyrrolizin-4-ium-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]-N,N-dimethyl-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-amine is sourced from PubChem (CID 164534848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).