1-[5-[6-[2-(8-ethyl-7-fluoro-3-methylnaphthalen-1-yl)propyl]-5-propyl-2-[2-(2-propylpyrrolidin-2-yl)ethyl]pyrimidin-4-yl]-4,6,7,8-tetrahydroazaborolo[1,5-a][1,4]diazepin-2-yl]-N-methylmethanamine

C41H58BFN6 — CID 170622414

IUPAC1-[5-[6-[2-(8-ethyl-7-fluoro-3-methylnaphthalen-1-yl)propyl]-5-propyl-2-[2-(2-propylpyrrolidin-2-yl)ethyl]pyrimidin-4-yl]-4,6,7,8-tetrahydroazaborolo[1,5-a][1,4]diazepin-2-yl]-N-methylmethanamine
SMILESCCCc1c(CC(C)c2cc(C)cc3ccc(F)c(CC)c23)nc(CCC2(CCC)CCCN2)nc1N1CCCn2bc(CNC)cc2C1
InChIInChI=1S/C41H58BFN6/c1-7-12-34-37(24-29(5)35-23-28(4)22-30-13-14-36(43)33(9-3)39(30)35)46-38(15-18-41(16-8-2)17-10-19-45-41)47-40(34)48-20-11-21-49-32(27-48)25-31(42-49)26-44-6/h13-14,22-23,25,29,44-45H,7-12,15-21,24,26-27H2,1-6H3
InChIKeyWPRUOYUDJFNFKZ-UHFFFAOYSA-N
MW664.77 g/mol
LogP8.06
Rot. Bonds14

About 1-[5-[6-[2-(8-ethyl-7-fluoro-3-methylnaphthalen-1-yl)propyl]-5-propyl-2-[2-(2-propylpyrrolidin-2-yl)ethyl]pyrimidin-4-yl]-4,6,7,8-tetrahydroazaborolo[1,5-a][1,4]diazepin-2-yl]-N-methylmethanamine

1-[5-[6-[2-(8-ethyl-7-fluoro-3-methylnaphthalen-1-yl)propyl]-5-propyl-2-[2-(2-propylpyrrolidin-2-yl)ethyl]pyrimidin-4-yl]-4,6,7,8-tetrahydroazaborolo[1,5-a][1,4]diazepin-2-yl]-N-methylmethanamine (PubChem CID 170622414) has the molecular formula C41H58BFN6 and a molecular weight of 664.77 g/mol. Its IUPAC name is 1-[5-[6-[2-(8-ethyl-7-fluoro-3-methylnaphthalen-1-yl)propyl]-5-propyl-2-[2-(2-propylpyrrolidin-2-yl)ethyl]pyrimidin-4-yl]-4,6,7,8-tetrahydroazaborolo[1,5-a][1,4]diazepin-2-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[5-[6-[2-(8-ethyl-7-fluoro-3-methylnaphthalen-1-yl)propyl]-5-propyl-2-[2-(2-propylpyrrolidin-2-yl)ethyl]pyrimidin-4-yl]-4,6,7,8-tetrahydroazaborolo[1,5-a][1,4]diazepin-2-yl]-N-methylmethanamine
PubChem CID170622414
Molecular FormulaC41H58BFN6
Molecular Weight664.77 g/mol
Exact Mass664.48
IUPAC Name1-[5-[6-[2-(8-ethyl-7-fluoro-3-methylnaphthalen-1-yl)propyl]-5-propyl-2-[2-(2-propylpyrrolidin-2-yl)ethyl]pyrimidin-4-yl]-4,6,7,8-tetrahydroazaborolo[1,5-a][1,4]diazepin-2-yl]-N-methylmethanamine
SMILESCCCc1c(CC(C)c2cc(C)cc3ccc(F)c(CC)c23)nc(CCC2(CCC)CCCN2)nc1N1CCCn2bc(CNC)cc2C1
InChIInChI=1S/C41H58BFN6/c1-7-12-34-37(24-29(5)35-23-28(4)22-30-13-14-36(43)33(9-3)39(30)35)46-38(15-18-41(16-8-2)17-10-19-45-41)47-40(34)48-20-11-21-49-32(27-48)25-31(42-49)26-44-6/h13-14,22-23,25,29,44-45H,7-12,15-21,24,26-27H2,1-6H3
InChIKeyWPRUOYUDJFNFKZ-UHFFFAOYSA-N
XLogP8.06
TPSA58.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.77
LogP ≤ 58.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-[5-[6-[2-(8-ethyl-7-fluoro-3-methylnaphthalen-1-yl)propyl]-5-propyl-2-[2-(2-propylpyrrolidin-2-yl)ethyl]pyrimidin-4-yl]-4,6,7,8-tetrahydroazaborolo[1,5-a][1,4]diazepin-2-yl]-N-methylmethanamine with MolForge

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Related Compounds

N,N-diethyl-N''-{6-fluoro-2-[(E)-2-(4-isopropylphenyl)vinyl]quinazolin-4-yl}ethane-1,2-diamine
CID 121453025
N''-{6-fluoro-2-[(E)-2-(4-isopropylphenyl)vinyl]quinazolin-4-yl}-N,N-dimethylethane-1,2-diamine
CID 121453125
4-(3,8-Diazabicyclo[3.2.1]octan-3-yl)-2-[2-(1,2-diethylpyrrolidin-2-yl)ethyl]-8-fluoro-7-(8-fluoronaphthalen-1-yl)pyrido[4,3-d]pyrimidine
CID 156645600
4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-methylnaphthalen-1-yl)-N,N-dipropylquinazolin-2-amine
CID 162766604
3-[(2S)-2-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-(3-methyl-5,6-dihydronaphthalen-1-yl)quinazolin-2-yl]ethyl]pyrrolidin-1-yl]propan-1-amine
CID 162766671
4-(3,8-Diazabicyclo[3.2.1]octan-3-yl)-2-[4-(5,7-dimethyl-2,3,4,5-tetrahydroazepin-1-yl)butyl]-6,8-difluoro-7-(2-fluoronaphthalen-1-yl)quinazoline
CID 170088990
1-[5-[5-ethyl-6-[2-(8-ethyl-7-fluoronaphthalen-1-yl)but-3-enyl]-2-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethyl]pyrimidin-4-yl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-N,N-dimethylethenamine
CID 170093488
4-(3,8-Diazabicyclo[3.2.1]octan-3-yl)-2-ethyl-7-(8-ethylnaphthalen-1-yl)-6,8-difluoroquinazoline
CID 170095424
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-7-naphthalen-1-ylquinazolin-2-yl]-N,N-dimethylbutan-1-amine
CID 170101003
4-(3,8-Diazabicyclo[3.2.1]octan-3-yl)-2-[4-(3,5-dimethylpiperidin-1-yl)butyl]-7-(8-ethyl-7-fluoronaphthalen-1-yl)-6,8-difluoroquinazoline
CID 170102841
4-(3,8-Diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethylnaphthalen-1-yl)-6,8-difluoro-2-propylquinazoline
CID 170104668
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-fluoro-6-naphthalen-1-yl-1,3,7-triazecin-2-yl]-N,N-dimethylbutan-1-amine
CID 170116461

Frequently Asked Questions

What is the IUPAC name of 1-[5-[6-[2-(8-ethyl-7-fluoro-3-methylnaphthalen-1-yl)propyl]-5-propyl-2-[2-(2-propylpyrrolidin-2-yl)ethyl]pyrimidin-4-yl]-4,6,7,8-tetrahydroazaborolo[1,5-a][1,4]diazepin-2-yl]-N-methylmethanamine?
The IUPAC name of 1-[5-[6-[2-(8-ethyl-7-fluoro-3-methylnaphthalen-1-yl)propyl]-5-propyl-2-[2-(2-propylpyrrolidin-2-yl)ethyl]pyrimidin-4-yl]-4,6,7,8-tetrahydroazaborolo[1,5-a][1,4]diazepin-2-yl]-N-methylmethanamine (CID 170622414) is 1-[5-[6-[2-(8-ethyl-7-fluoro-3-methylnaphthalen-1-yl)propyl]-5-propyl-2-[2-(2-propylpyrrolidin-2-yl)ethyl]pyrimidin-4-yl]-4,6,7,8-tetrahydroazaborolo[1,5-a][1,4]diazepin-2-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[5-[6-[2-(8-ethyl-7-fluoro-3-methylnaphthalen-1-yl)propyl]-5-propyl-2-[2-(2-propylpyrrolidin-2-yl)ethyl]pyrimidin-4-yl]-4,6,7,8-tetrahydroazaborolo[1,5-a][1,4]diazepin-2-yl]-N-methylmethanamine?
The canonical SMILES for 1-[5-[6-[2-(8-ethyl-7-fluoro-3-methylnaphthalen-1-yl)propyl]-5-propyl-2-[2-(2-propylpyrrolidin-2-yl)ethyl]pyrimidin-4-yl]-4,6,7,8-tetrahydroazaborolo[1,5-a][1,4]diazepin-2-yl]-N-methylmethanamine is CCCc1c(CC(C)c2cc(C)cc3ccc(F)c(CC)c23)nc(CCC2(CCC)CCCN2)nc1N1CCCn2bc(CNC)cc2C1.
What is the InChIKey of 1-[5-[6-[2-(8-ethyl-7-fluoro-3-methylnaphthalen-1-yl)propyl]-5-propyl-2-[2-(2-propylpyrrolidin-2-yl)ethyl]pyrimidin-4-yl]-4,6,7,8-tetrahydroazaborolo[1,5-a][1,4]diazepin-2-yl]-N-methylmethanamine?
The InChIKey is WPRUOYUDJFNFKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H58BFN6/c1-7-12-34-37(24-29(5)35-23-28(4)22-30-13-14-36(43)33(9-3)39(30)35)46-38(15-18-41(16-8-2)17-10-19-45-41)47-40(34)48-20-11-21-49-32(27-48)25-31(42-49)26-44-6/h13-14,22-23,25,29,44-45H,7-12,15-21,24,26-27H2,1-6H3.
What are the key properties of 1-[5-[6-[2-(8-ethyl-7-fluoro-3-methylnaphthalen-1-yl)propyl]-5-propyl-2-[2-(2-propylpyrrolidin-2-yl)ethyl]pyrimidin-4-yl]-4,6,7,8-tetrahydroazaborolo[1,5-a][1,4]diazepin-2-yl]-N-methylmethanamine?
1-[5-[6-[2-(8-ethyl-7-fluoro-3-methylnaphthalen-1-yl)propyl]-5-propyl-2-[2-(2-propylpyrrolidin-2-yl)ethyl]pyrimidin-4-yl]-4,6,7,8-tetrahydroazaborolo[1,5-a][1,4]diazepin-2-yl]-N-methylmethanamine has a molecular weight of 664.77 g/mol, XLogP of 8.06, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[6-[2-(8-ethyl-7-fluoro-3-methylnaphthalen-1-yl)propyl]-5-propyl-2-[2-(2-propylpyrrolidin-2-yl)ethyl]pyrimidin-4-yl]-4,6,7,8-tetrahydroazaborolo[1,5-a][1,4]diazepin-2-yl]-N-methylmethanamine is sourced from PubChem (CID 170622414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).