N-[(1R)-4-[3-[5-(4-aminobutyl)-7-fluoro-1,3-benzoxazol-2-yl]-2-ethylphenyl]-2,3-dihydro-1H-inden-1-yl]-3-ethyl-6-methoxy-5-(pyrrolidin-1-ylmethyl)pyrazin-2-amine

C40H47FN6O2 — CID 170388790

IUPACN-[(1R)-4-[3-[5-(4-aminobutyl)-7-fluoro-1,3-benzoxazol-2-yl]-2-ethylphenyl]-2,3-dihydro-1H-inden-1-yl]-3-ethyl-6-methoxy-5-(pyrrolidin-1-ylmethyl)pyrazin-2-amine
SMILESCCc1nc(CN2CCCC2)c(OC)nc1N[C@@H]1CCc2c(-c3cccc(-c4nc5cc(CCCCN)cc(F)c5o4)c3CC)cccc21
InChIInChI=1S/C40H47FN6O2/c1-4-26-27(13-11-16-31(26)39-45-35-23-25(12-6-7-19-42)22-32(41)37(35)49-39)28-14-10-15-30-29(28)17-18-34(30)44-38-33(5-2)43-36(40(46-38)48-3)24-47-20-8-9-21-47/h10-11,13-16,22-23,34H,4-9,12,17-21,24,42H2,1-3H3,(H,44,46)/t34-/m1/s1
InChIKeyOHNKDVWXYXBUAA-UUWRZZSWSA-N
MW662.85 g/mol
LogP8.20
Rot. Bonds13

About N-[(1R)-4-[3-[5-(4-aminobutyl)-7-fluoro-1,3-benzoxazol-2-yl]-2-ethylphenyl]-2,3-dihydro-1H-inden-1-yl]-3-ethyl-6-methoxy-5-(pyrrolidin-1-ylmethyl)pyrazin-2-amine

N-[(1R)-4-[3-[5-(4-aminobutyl)-7-fluoro-1,3-benzoxazol-2-yl]-2-ethylphenyl]-2,3-dihydro-1H-inden-1-yl]-3-ethyl-6-methoxy-5-(pyrrolidin-1-ylmethyl)pyrazin-2-amine (PubChem CID 170388790) has the molecular formula C40H47FN6O2 and a molecular weight of 662.85 g/mol. Its IUPAC name is N-[(1R)-4-[3-[5-(4-aminobutyl)-7-fluoro-1,3-benzoxazol-2-yl]-2-ethylphenyl]-2,3-dihydro-1H-inden-1-yl]-3-ethyl-6-methoxy-5-(pyrrolidin-1-ylmethyl)pyrazin-2-amine.

Molecular Properties

Compound NameN-[(1R)-4-[3-[5-(4-aminobutyl)-7-fluoro-1,3-benzoxazol-2-yl]-2-ethylphenyl]-2,3-dihydro-1H-inden-1-yl]-3-ethyl-6-methoxy-5-(pyrrolidin-1-ylmethyl)pyrazin-2-amine
PubChem CID170388790
Molecular FormulaC40H47FN6O2
Molecular Weight662.85 g/mol
Exact Mass662.37
IUPAC NameN-[(1R)-4-[3-[5-(4-aminobutyl)-7-fluoro-1,3-benzoxazol-2-yl]-2-ethylphenyl]-2,3-dihydro-1H-inden-1-yl]-3-ethyl-6-methoxy-5-(pyrrolidin-1-ylmethyl)pyrazin-2-amine
SMILESCCc1nc(CN2CCCC2)c(OC)nc1N[C@@H]1CCc2c(-c3cccc(-c4nc5cc(CCCCN)cc(F)c5o4)c3CC)cccc21
InChIInChI=1S/C40H47FN6O2/c1-4-26-27(13-11-16-31(26)39-45-35-23-25(12-6-7-19-42)22-32(41)37(35)49-39)28-14-10-15-30-29(28)17-18-34(30)44-38-33(5-2)43-36(40(46-38)48-3)24-47-20-8-9-21-47/h10-11,13-16,22-23,34H,4-9,12,17-21,24,42H2,1-3H3,(H,44,46)/t34-/m1/s1
InChIKeyOHNKDVWXYXBUAA-UUWRZZSWSA-N
XLogP8.20
TPSA102.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.85
LogP ≤ 58.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[(1R)-4-[3-[5-(4-aminobutyl)-7-fluoro-1,3-benzoxazol-2-yl]-2-ethylphenyl]-2,3-dihydro-1H-inden-1-yl]-3-ethyl-6-methoxy-5-(pyrrolidin-1-ylmethyl)pyrazin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1R)-4-[3-[5-(4-aminobutyl)-7-fluoro-1,3-benzoxazol-2-yl]-2-ethylphenyl]-2,3-dihydro-1H-inden-1-yl]-3-ethyl-6-methoxy-5-(pyrrolidin-1-ylmethyl)pyrazin-2-amine?
The IUPAC name of N-[(1R)-4-[3-[5-(4-aminobutyl)-7-fluoro-1,3-benzoxazol-2-yl]-2-ethylphenyl]-2,3-dihydro-1H-inden-1-yl]-3-ethyl-6-methoxy-5-(pyrrolidin-1-ylmethyl)pyrazin-2-amine (CID 170388790) is N-[(1R)-4-[3-[5-(4-aminobutyl)-7-fluoro-1,3-benzoxazol-2-yl]-2-ethylphenyl]-2,3-dihydro-1H-inden-1-yl]-3-ethyl-6-methoxy-5-(pyrrolidin-1-ylmethyl)pyrazin-2-amine.
What is the SMILES notation for N-[(1R)-4-[3-[5-(4-aminobutyl)-7-fluoro-1,3-benzoxazol-2-yl]-2-ethylphenyl]-2,3-dihydro-1H-inden-1-yl]-3-ethyl-6-methoxy-5-(pyrrolidin-1-ylmethyl)pyrazin-2-amine?
The canonical SMILES for N-[(1R)-4-[3-[5-(4-aminobutyl)-7-fluoro-1,3-benzoxazol-2-yl]-2-ethylphenyl]-2,3-dihydro-1H-inden-1-yl]-3-ethyl-6-methoxy-5-(pyrrolidin-1-ylmethyl)pyrazin-2-amine is CCc1nc(CN2CCCC2)c(OC)nc1N[C@@H]1CCc2c(-c3cccc(-c4nc5cc(CCCCN)cc(F)c5o4)c3CC)cccc21.
What is the InChIKey of N-[(1R)-4-[3-[5-(4-aminobutyl)-7-fluoro-1,3-benzoxazol-2-yl]-2-ethylphenyl]-2,3-dihydro-1H-inden-1-yl]-3-ethyl-6-methoxy-5-(pyrrolidin-1-ylmethyl)pyrazin-2-amine?
The InChIKey is OHNKDVWXYXBUAA-UUWRZZSWSA-N. The full InChI is InChI=1S/C40H47FN6O2/c1-4-26-27(13-11-16-31(26)39-45-35-23-25(12-6-7-19-42)22-32(41)37(35)49-39)28-14-10-15-30-29(28)17-18-34(30)44-38-33(5-2)43-36(40(46-38)48-3)24-47-20-8-9-21-47/h10-11,13-16,22-23,34H,4-9,12,17-21,24,42H2,1-3H3,(H,44,46)/t34-/m1/s1.
What are the key properties of N-[(1R)-4-[3-[5-(4-aminobutyl)-7-fluoro-1,3-benzoxazol-2-yl]-2-ethylphenyl]-2,3-dihydro-1H-inden-1-yl]-3-ethyl-6-methoxy-5-(pyrrolidin-1-ylmethyl)pyrazin-2-amine?
N-[(1R)-4-[3-[5-(4-aminobutyl)-7-fluoro-1,3-benzoxazol-2-yl]-2-ethylphenyl]-2,3-dihydro-1H-inden-1-yl]-3-ethyl-6-methoxy-5-(pyrrolidin-1-ylmethyl)pyrazin-2-amine has a molecular weight of 662.85 g/mol, XLogP of 8.20, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-4-[3-[5-(4-aminobutyl)-7-fluoro-1,3-benzoxazol-2-yl]-2-ethylphenyl]-2,3-dihydro-1H-inden-1-yl]-3-ethyl-6-methoxy-5-(pyrrolidin-1-ylmethyl)pyrazin-2-amine is sourced from PubChem (CID 170388790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).