N-[(3R)-7-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-5-fluoro-3,4-dihydro-2H-chromen-3-yl]-3-methylthieno[2,3-b]pyrazin-7-amine

C21H22FN5OS — CID 166790233

IUPACN-[(3R)-7-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-5-fluoro-3,4-dihydro-2H-chromen-3-yl]-3-methylthieno[2,3-b]pyrazin-7-amine
SMILESCc1cnc2c(N[C@H]3COc4cc(N5CC6CC(C5)N6)cc(F)c4C3)csc2n1
InChIInChI=1S/C21H22FN5OS/c1-11-6-23-20-18(10-29-21(20)24-11)26-14-3-16-17(22)4-15(5-19(16)28-9-14)27-7-12-2-13(8-27)25-12/h4-6,10,12-14,25-26H,2-3,7-9H2,1H3/t12?,13?,14-/m1/s1
InChIKeyBKHMXDKSPKXTRF-JXQTWKCFSA-N
MW411.51 g/mol
LogP3.10
Rot. Bonds3

About N-[(3R)-7-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-5-fluoro-3,4-dihydro-2H-chromen-3-yl]-3-methylthieno[2,3-b]pyrazin-7-amine

N-[(3R)-7-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-5-fluoro-3,4-dihydro-2H-chromen-3-yl]-3-methylthieno[2,3-b]pyrazin-7-amine (PubChem CID 166790233) has the molecular formula C21H22FN5OS and a molecular weight of 411.51 g/mol. Its IUPAC name is N-[(3R)-7-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-5-fluoro-3,4-dihydro-2H-chromen-3-yl]-3-methylthieno[2,3-b]pyrazin-7-amine.

Molecular Properties

Compound NameN-[(3R)-7-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-5-fluoro-3,4-dihydro-2H-chromen-3-yl]-3-methylthieno[2,3-b]pyrazin-7-amine
PubChem CID166790233
Molecular FormulaC21H22FN5OS
Molecular Weight411.51 g/mol
Exact Mass411.15
IUPAC NameN-[(3R)-7-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-5-fluoro-3,4-dihydro-2H-chromen-3-yl]-3-methylthieno[2,3-b]pyrazin-7-amine
SMILESCc1cnc2c(N[C@H]3COc4cc(N5CC6CC(C5)N6)cc(F)c4C3)csc2n1
InChIInChI=1S/C21H22FN5OS/c1-11-6-23-20-18(10-29-21(20)24-11)26-14-3-16-17(22)4-15(5-19(16)28-9-14)27-7-12-2-13(8-27)25-12/h4-6,10,12-14,25-26H,2-3,7-9H2,1H3/t12?,13?,14-/m1/s1
InChIKeyBKHMXDKSPKXTRF-JXQTWKCFSA-N
XLogP3.10
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(3R)-7-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-5-fluoro-3,4-dihydro-2H-chromen-3-yl]-3-methylthieno[2,3-b]pyrazin-7-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3R)-7-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-5-fluoro-3,4-dihydro-2H-chromen-3-yl]-3-methylthieno[2,3-b]pyrazin-7-amine?
The IUPAC name of N-[(3R)-7-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-5-fluoro-3,4-dihydro-2H-chromen-3-yl]-3-methylthieno[2,3-b]pyrazin-7-amine (CID 166790233) is N-[(3R)-7-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-5-fluoro-3,4-dihydro-2H-chromen-3-yl]-3-methylthieno[2,3-b]pyrazin-7-amine.
What is the SMILES notation for N-[(3R)-7-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-5-fluoro-3,4-dihydro-2H-chromen-3-yl]-3-methylthieno[2,3-b]pyrazin-7-amine?
The canonical SMILES for N-[(3R)-7-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-5-fluoro-3,4-dihydro-2H-chromen-3-yl]-3-methylthieno[2,3-b]pyrazin-7-amine is Cc1cnc2c(N[C@H]3COc4cc(N5CC6CC(C5)N6)cc(F)c4C3)csc2n1.
What is the InChIKey of N-[(3R)-7-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-5-fluoro-3,4-dihydro-2H-chromen-3-yl]-3-methylthieno[2,3-b]pyrazin-7-amine?
The InChIKey is BKHMXDKSPKXTRF-JXQTWKCFSA-N. The full InChI is InChI=1S/C21H22FN5OS/c1-11-6-23-20-18(10-29-21(20)24-11)26-14-3-16-17(22)4-15(5-19(16)28-9-14)27-7-12-2-13(8-27)25-12/h4-6,10,12-14,25-26H,2-3,7-9H2,1H3/t12?,13?,14-/m1/s1.
What are the key properties of N-[(3R)-7-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-5-fluoro-3,4-dihydro-2H-chromen-3-yl]-3-methylthieno[2,3-b]pyrazin-7-amine?
N-[(3R)-7-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-5-fluoro-3,4-dihydro-2H-chromen-3-yl]-3-methylthieno[2,3-b]pyrazin-7-amine has a molecular weight of 411.51 g/mol, XLogP of 3.10, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-7-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-5-fluoro-3,4-dihydro-2H-chromen-3-yl]-3-methylthieno[2,3-b]pyrazin-7-amine is sourced from PubChem (CID 166790233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).