3-amino-N-[[8-methyl-2-[4-[(5-methylfuran-2-yl)methyl]-1,4-diazepan-1-yl]quinolin-3-yl]methyl]pyrazine-2-carboxamide

C27H31N7O2 — CID 56945079

IUPAC3-amino-N-[[8-methyl-2-[4-[(5-methylfuran-2-yl)methyl]-1,4-diazepan-1-yl]quinolin-3-yl]methyl]pyrazine-2-carboxamide
SMILESCc1ccc(CN2CCCN(c3nc4c(C)cccc4cc3CNC(=O)c3nccnc3N)CC2)o1
InChIInChI=1S/C27H31N7O2/c1-18-5-3-6-20-15-21(16-31-27(35)24-25(28)30-10-9-29-24)26(32-23(18)20)34-12-4-11-33(13-14-34)17-22-8-7-19(2)36-22/h3,5-10,15H,4,11-14,16-17H2,1-2H3,(H2,28,30)(H,31,35)
InChIKeyAEFZPEOUYXXEED-UHFFFAOYSA-N
MW485.59 g/mol
LogP3.46
Rot. Bonds6

About 3-amino-N-[[8-methyl-2-[4-[(5-methylfuran-2-yl)methyl]-1,4-diazepan-1-yl]quinolin-3-yl]methyl]pyrazine-2-carboxamide

3-amino-N-[[8-methyl-2-[4-[(5-methylfuran-2-yl)methyl]-1,4-diazepan-1-yl]quinolin-3-yl]methyl]pyrazine-2-carboxamide (PubChem CID 56945079) has the molecular formula C27H31N7O2 and a molecular weight of 485.59 g/mol. Its IUPAC name is 3-amino-N-[[8-methyl-2-[4-[(5-methylfuran-2-yl)methyl]-1,4-diazepan-1-yl]quinolin-3-yl]methyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-[[8-methyl-2-[4-[(5-methylfuran-2-yl)methyl]-1,4-diazepan-1-yl]quinolin-3-yl]methyl]pyrazine-2-carboxamide
PubChem CID56945079
Molecular FormulaC27H31N7O2
Molecular Weight485.59 g/mol
Exact Mass485.25
IUPAC Name3-amino-N-[[8-methyl-2-[4-[(5-methylfuran-2-yl)methyl]-1,4-diazepan-1-yl]quinolin-3-yl]methyl]pyrazine-2-carboxamide
SMILESCc1ccc(CN2CCCN(c3nc4c(C)cccc4cc3CNC(=O)c3nccnc3N)CC2)o1
InChIInChI=1S/C27H31N7O2/c1-18-5-3-6-20-15-21(16-31-27(35)24-25(28)30-10-9-29-24)26(32-23(18)20)34-12-4-11-33(13-14-34)17-22-8-7-19(2)36-22/h3,5-10,15H,4,11-14,16-17H2,1-2H3,(H2,28,30)(H,31,35)
InChIKeyAEFZPEOUYXXEED-UHFFFAOYSA-N
XLogP3.46
TPSA113.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[[8-methyl-2-[4-[(5-methylfuran-2-yl)methyl]-1,4-diazepan-1-yl]quinolin-3-yl]methyl]pyrazine-2-carboxamide?
The IUPAC name of 3-amino-N-[[8-methyl-2-[4-[(5-methylfuran-2-yl)methyl]-1,4-diazepan-1-yl]quinolin-3-yl]methyl]pyrazine-2-carboxamide (CID 56945079) is 3-amino-N-[[8-methyl-2-[4-[(5-methylfuran-2-yl)methyl]-1,4-diazepan-1-yl]quinolin-3-yl]methyl]pyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-N-[[8-methyl-2-[4-[(5-methylfuran-2-yl)methyl]-1,4-diazepan-1-yl]quinolin-3-yl]methyl]pyrazine-2-carboxamide?
The canonical SMILES for 3-amino-N-[[8-methyl-2-[4-[(5-methylfuran-2-yl)methyl]-1,4-diazepan-1-yl]quinolin-3-yl]methyl]pyrazine-2-carboxamide is Cc1ccc(CN2CCCN(c3nc4c(C)cccc4cc3CNC(=O)c3nccnc3N)CC2)o1.
What is the InChIKey of 3-amino-N-[[8-methyl-2-[4-[(5-methylfuran-2-yl)methyl]-1,4-diazepan-1-yl]quinolin-3-yl]methyl]pyrazine-2-carboxamide?
The InChIKey is AEFZPEOUYXXEED-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O2/c1-18-5-3-6-20-15-21(16-31-27(35)24-25(28)30-10-9-29-24)26(32-23(18)20)34-12-4-11-33(13-14-34)17-22-8-7-19(2)36-22/h3,5-10,15H,4,11-14,16-17H2,1-2H3,(H2,28,30)(H,31,35).
What are the key properties of 3-amino-N-[[8-methyl-2-[4-[(5-methylfuran-2-yl)methyl]-1,4-diazepan-1-yl]quinolin-3-yl]methyl]pyrazine-2-carboxamide?
3-amino-N-[[8-methyl-2-[4-[(5-methylfuran-2-yl)methyl]-1,4-diazepan-1-yl]quinolin-3-yl]methyl]pyrazine-2-carboxamide has a molecular weight of 485.59 g/mol, XLogP of 3.46, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-[[8-methyl-2-[4-[(5-methylfuran-2-yl)methyl]-1,4-diazepan-1-yl]quinolin-3-yl]methyl]pyrazine-2-carboxamide is sourced from PubChem (CID 56945079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).