6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-3-(4,4-dimethylpent-2-ynimidoyl)pyrazin-2-amine

C24H29FN6 — CID 171410140

IUPAC6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-3-(4,4-dimethylpent-2-ynimidoyl)pyrazin-2-amine
SMILES[H]/N=C(\C#CC(C)(C)C)c1ncc(N2CC[C@@H]3[C@H](C2)[C@@]3(CN)c2ccccc2F)nc1N
InChIInChI=1S/C24H29FN6/c1-23(2,3)10-8-19(27)21-22(28)30-20(12-29-21)31-11-9-15-17(13-31)24(15,14-26)16-6-4-5-7-18(16)25/h4-7,12,15,17,27H,9,11,13-14,26H2,1-3H3,(H2,28,30)/b27-19+/t15-,17+,24-/m1/s1
InChIKeyLSFFICPPDONAPM-ZXPRBERWSA-N
MW420.54 g/mol
LogP2.97
Rot. Bonds4

About 6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-3-(4,4-dimethylpent-2-ynimidoyl)pyrazin-2-amine

6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-3-(4,4-dimethylpent-2-ynimidoyl)pyrazin-2-amine (PubChem CID 171410140) has the molecular formula C24H29FN6 and a molecular weight of 420.54 g/mol. Its IUPAC name is 6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-3-(4,4-dimethylpent-2-ynimidoyl)pyrazin-2-amine.

Molecular Properties

Compound Name6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-3-(4,4-dimethylpent-2-ynimidoyl)pyrazin-2-amine
PubChem CID171410140
Molecular FormulaC24H29FN6
Molecular Weight420.54 g/mol
Exact Mass420.24
IUPAC Name6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-3-(4,4-dimethylpent-2-ynimidoyl)pyrazin-2-amine
SMILES[H]/N=C(\C#CC(C)(C)C)c1ncc(N2CC[C@@H]3[C@H](C2)[C@@]3(CN)c2ccccc2F)nc1N
InChIInChI=1S/C24H29FN6/c1-23(2,3)10-8-19(27)21-22(28)30-20(12-29-21)31-11-9-15-17(13-31)24(15,14-26)16-6-4-5-7-18(16)25/h4-7,12,15,17,27H,9,11,13-14,26H2,1-3H3,(H2,28,30)/b27-19+/t15-,17+,24-/m1/s1
InChIKeyLSFFICPPDONAPM-ZXPRBERWSA-N
XLogP2.97
TPSA104.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.54
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-3-(4,4-dimethylpent-2-ynimidoyl)pyrazin-2-amine?
The IUPAC name of 6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-3-(4,4-dimethylpent-2-ynimidoyl)pyrazin-2-amine (CID 171410140) is 6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-3-(4,4-dimethylpent-2-ynimidoyl)pyrazin-2-amine.
What is the SMILES notation for 6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-3-(4,4-dimethylpent-2-ynimidoyl)pyrazin-2-amine?
The canonical SMILES for 6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-3-(4,4-dimethylpent-2-ynimidoyl)pyrazin-2-amine is [H]/N=C(\C#CC(C)(C)C)c1ncc(N2CC[C@@H]3[C@H](C2)[C@@]3(CN)c2ccccc2F)nc1N.
What is the InChIKey of 6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-3-(4,4-dimethylpent-2-ynimidoyl)pyrazin-2-amine?
The InChIKey is LSFFICPPDONAPM-ZXPRBERWSA-N. The full InChI is InChI=1S/C24H29FN6/c1-23(2,3)10-8-19(27)21-22(28)30-20(12-29-21)31-11-9-15-17(13-31)24(15,14-26)16-6-4-5-7-18(16)25/h4-7,12,15,17,27H,9,11,13-14,26H2,1-3H3,(H2,28,30)/b27-19+/t15-,17+,24-/m1/s1.
What are the key properties of 6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-3-(4,4-dimethylpent-2-ynimidoyl)pyrazin-2-amine?
6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-3-(4,4-dimethylpent-2-ynimidoyl)pyrazin-2-amine has a molecular weight of 420.54 g/mol, XLogP of 2.97, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S,6R,7R)-7-(aminomethyl)-7-(2-fluorophenyl)-3-azabicyclo[4.1.0]heptan-3-yl]-3-(4,4-dimethylpent-2-ynimidoyl)pyrazin-2-amine is sourced from PubChem (CID 171410140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).